[ CAS No. 6940-80-3 ] {[proInfo.proName]}

Name: 6940-80-3|(S)-2-(Benzylamino)propan-1-ol|95%
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SKU: A287757
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3d Animation Molecule Structure of 6940-80-3

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Quality Control of [ 6940-80-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6940-80-3 ]

SDS Specification

Alternatived Products of [ 6940-80-3 ]

Product Details of [ 6940-80-3 ]

CAS No. :	6940-80-3	MDL No. :	MFCD03840382
Formula :	C₁₀H₁₅NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PJXWCRXOPLGFLX-VIFPVBQESA-N
M.W :	165.23	Pubchem ID :	5356540
Synonyms :

Calculated chemistry of [ 6940-80-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.79
TPSA :	32.26 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.76 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.58 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.128 mg/ml ; 0.000776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Safety of [ 6940-80-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 6940-80-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 6940-80-3 ]
Downstream synthetic route of [ 6940-80-3 ]

[ 6940-80-3 ] Synthesis Path-Upstream 1~11

1
[ 2749-11-3 ]
[ 100-52-7 ]
[ 6940-80-3 ]

Yield	Reaction Conditions	Operation in experiment
60%	Stage #1: With magnesium sulfate In dichloromethane at 25℃; for 19 h; Stage #2: With sodium tetrahydroborate In methanol at 0 - 25℃; for 18 h;	Step 1: (S)-Alininol (17.5 g, 233 mmol), PhCHO (26 g), and MgSO₄ (70 g) were taken up in DCM and stirred at 25 ⁰C for 19 h. The solution was filtered and concentrated which furnished a yellow solid. The residue was taken up in MeOH and cooled to O ⁰C. Sodium borohydride (11 g, 288 mmol) was added in portions to the solution at 0 ⁰C (gas evolution). After the addition, the solution was stirred at 25 ⁰C for 18 h. The solution was concentrated, and the residue was quenched carefully with 3 M HCI (_aq.) (gas evolution/exotherm). The aqueous acidic layer was extracted with Et₂O (4 X 200 ml_). The aqueous layer was cooled to 0 ⁰C and made basic via addition of NaOH pellets (pH = 11 -12). The aqueous layer was extracted with DCM. The combined DCM layers were dried (MgSO₄). Filtration and concentration gave 23.2 g (60percent) of the amino-alcohol as a white solid.

Reference： [1] Tetrahedron, 1996, vol. 52, # 48, p. 15157 - 15170
[2] Synthetic Communications, 1994, vol. 24, # 10, p. 1415 - 1424
[3] Patent: WO2009/5646, 2009, A2, . Location in patent: Page/Page column 219-220
[4] Tetrahedron Letters, 1995, vol. 36, # 46, p. 8391 - 8394
[5] Patent: US2006/14948, 2006, A1, . Location in patent: Page/Page column 11
[6] Patent: US2011/136778, 2011, A1, . Location in patent: Page/Page column 47-48
[7] MedChemComm, 2013, vol. 4, # 2, p. 394 - 405
[8] Journal of Organic Chemistry, 2016, vol. 81, # 24, p. 12075 - 12083

2
[ 2198-64-3 ]
[ 6940-80-3 ]

Reference： [1] Journal of the Chemical Society, 1957, p. 2073,2077
[2] Tetrahedron Letters, 1992, vol. 33, # 38, p. 5517 - 5518
[3] Farmaco, Edizione Scientifica, 1988, vol. 43, # 2, p. 181 - 187
[4] Journal of the American Chemical Society, 2004, vol. 126, # 13, p. 4343 - 4354

3
[ 65943-49-9 ]
[ 6940-80-3 ]

Reference： [1] Synthesis, 2002, # 6, p. 766 - 770
[2] Synlett, 2003, # 5, p. 726 - 728
[3] Organic and Biomolecular Chemistry, 2005, vol. 3, # 21, p. 3926 - 3936
[4] Synlett, 2006, # 5, p. 781 - 785
[5] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895

4
[ 7244-67-9 ]
[ 6940-80-3 ]

Reference： [1] Journal of Heterocyclic Chemistry, 2004, vol. 41, # 1, p. 57 - 60
[2] Tetrahedron, 2000, vol. 56, # 3, p. 381 - 387
[3] Nucleosides, Nucleotides and Nucleic Acids, 2007, vol. 26, # 10-12, p. 1539 - 1542

5
[ 7585-47-9 ]
[ 6940-80-3 ]

Reference： [1] Helvetica Chimica Acta, 2004, vol. 87, # 1, p. 90 - 105

6
[ 458560-71-9 ]
[ 6940-80-3 ]

Reference： [1] Synthesis, 2002, # 6, p. 766 - 770

7
[ 7585-47-9 ]
[ 6940-80-3 ]

Reference： [1] Chemische Berichte, 1993, vol. 126, # 3, p. 787 - 796

8
[ 31022-10-3 ]
[ 6940-80-3 ]

Reference： [1] Synlett, 2009, # 8, p. 1227 - 1232

9
[ 100-52-7 ]
[ 6940-80-3 ]

Reference： [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895

10
[ 3217-09-2 ]
[ 6940-80-3 ]

Reference： [1] Helvetica Chimica Acta, 1943, vol. 26, p. 929,936,937

11
[ 56-41-7 ]
[ 100-52-7 ]
[ 6940-80-3 ]

Reference： [1] Liebigs Annalen der Chemie, 1994, # 2, p. 121 - 128

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 0 - 20℃; for 19.8333h;	(2) Optically-Active Compound of [benzyl-(2-hydroxy-1-methylethyl)-amino]acetic acid tert-butyl esterTo a mixture of an optically-active compound of 2-benzylaminopropan-1-ol (111.2 g), potassium carbonate (111.6 g) and N,N-dimethylformamide (556 ml) cooled to 0° C. was added dropwise bromoacetic acid tert-butyl ester (109 ml) over 20 minutes, and the mixture was stirred at room temperature for 19.5 hours. The mixture was acidified by the addition of 2M aqueous hydrochloric acid solution and 6M aqueous hydrochloric acid solution to pH 2, and washed with toluene (1000 ml). The separated organic layer was extracted with 0.1M aqueous hydrochloric acid solution (300 ml). The combined aqueous layer was adjusted to pH 10 by 4M aqueous sodium hydroxide solution, and extracted with ethyl acetate (700 ml). The organic layer was sequentially washed with water (900 ml) and saturated aqueous sodium chloride solution (500 ml). The separated aqueous layer was extracted with ethyl acetate (400 ml) again. The combined organic layer was dried over anhydrous sodium sulfate, and concentrated under reduced pressure to give the titled compound (160.0 g).1H-NMR (DMSO-D6) delta: 7.37-7.26 (4H, m), 7.24-7.19 (1H, m), 4.26 (1H, dd, J=6.9, 3.9 Hz), 3.76 (1H, d, J=14.1 Hz), 3.68 (1H, d, J=13.9 Hz), 3.45-3.39 (1H, m), 3.29-3.20 (1H, m), 3.24 (1H, d, J=17.2 Hz), 3.13 (1H, d, J=17.0 Hz), 2.84-2.74 (1H, m), 1.37 (9H, s), 0.96 (3H, d, J=6.8 Hz).
	With potassium carbonate; In water; toluene; at 65℃; for 21h;Inert atmosphere;	S-BAPO [1] (35.0 g, 212 mmol) was added to water (175 mL) at room temperature under nitrogen atmosphere. To the resulting suspension were added toluene (53 mL) and potassium carbonate (32.2 g, 233 mmol) at room temperature. To the resulting solution was added dropwise TBBA (434.4 g, 223 mmol) at room temperature, and then the used dropping funnel was washed with toluene (17 mL) and the washings were added to the reaction mixture. The reaction mixture was stirred at 65°C for 21 hours, and then cooled to room temperature. After toluene (105 mL) was added to the reaction mixture and then the mixture was stirred, the organic layer was separated out. The organic layer was washed with water (175 mL), aqueous layer was removed, and then the solvent was removed out of the organic layer in vacuo. Toluene (105 mL) was added to the residue and the toluene solution was concentrated. The operation was repeated two more times to give a toluene solution of S-BBMO [2] (74.0 g, 212 mmol in theory). The given toluene solution of S-BBMO was used in the next step, assuming that the yield was 100 percent. A crude product of S-BBMO which was prepared by the same process was evaporated to dryness and then measured about NMR and MS. 1H-NMR (DMSO-d 6) delta: 7.36-7.13 (5H, m), 4.26 (1H, dd, J = 6.8, 3.9 Hz), 3.72 (2H, dd, J = 14.2, 6.8 Hz), 3.47-3.38 (1H, m), 3.30-3.08 (3H, m), 2.79 (1H, sext, J = 6.8 Hz), 1.35 (9H, s), 0.96 (3H, d, J = 6.8 Hz). MS: m/z = 280 [M+H] +
	With potassium carbonate; In water; toluene; at 65℃; for 21h;Inert atmosphere;	5-HAPO [1] (35.0 g, 212 mmol) was added to water (175 mE) at room temperature under nitrogen atmosphere. To the resulting suspension were added toluene (53 mE) and potassium carbonate (32.2 g, 233 mmol) at room temperature. To the resulting solution was added dropwise THEA (434.4 g, 223 mmol) at room temperature, and then a dropping thnnel used was washed with toluene (17 mE) and the washings were added to the reaction mixture. The reaction mixture was stirred at 65° C. for 21 hours, and then cooled to room temperature. Afier toluene (105 mE) was added to the reaction mixture and then the mixture was stirred, the organic layer was separated out. The organic layer was washed with water (175 mE), aqueous layer was removed, and then the solvent was removed out of the organic layer in vacuo. Toluene (105 mE) was added to the residue and the toluene solution was concentrated. The operation was repeated two more times to give a toluene solution of 5-HEMO [21(74.0 g, 212 mmol in theory). The given toluene solution of 5-HEMO was used in the next step, assuming that the yield was 100percent. A crude product of 5-HEMO which was prepared by the same process was evaporated to dryness and then measured about NMR and MS. ?H-NMR (DMSO-d5) oe: 7.36-7.13 (5H, m), 4.26 (1H, dd, J=6.8, 3.9 Hz), 3.72 (2H, dd, J=14.2, 6.8 Hz), 3.47-3.38 (1H, m), 3.30-3.08 (3H, m), 2.79 (1H, sext, J=6.8 Hz), 1.35 (9H, s), 0.96 (3H, d, J=6.8 Hz).10256] MS: mlz=280 [M+H]

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

Yield	Reaction Conditions	Operation in experiment
60%		Step 1: (S)-Alininol (17.5 g, 233 mmol), PhCHO (26 g), and MgSO4 (70 g) were taken up in DCM and stirred at 25 0C for 19 h. The solution was filtered and concentrated which furnished a yellow solid. The residue was taken up in MeOH and cooled to O 0C. Sodium borohydride (11 g, 288 mmol) was added in portions to the solution at 0 0C (gas evolution). After the addition, the solution was stirred at 25 0C for 18 h. The solution was concentrated, and the residue was quenched carefully with 3 M HCI (aq.) (gas evolution/exotherm). The aqueous acidic layer was extracted with Et2O (4 X 200 ml_). The aqueous layer was cooled to 0 0C and made basic via addition of NaOH pellets (pH = 11 -12). The aqueous layer was extracted with DCM. The combined DCM layers were dried (MgSO4). Filtration and concentration gave 23.2 g (60percent) of the amino-alcohol as a white solid.
		Preparation 11; Sodium triacetoxyborohydride (36.7 g) was added portion wisely to a mixture of (2S)-2-amino-1-propanol (10.0 g) and benzaldehyde (13.53 ml) in a mixture of dichloromethane (140 ml) and acetic acid (8.38 ml) at 0° C. and the whole was stirred at room temperature overnight. The mixture was washed successively with 2N sodium hydroxide and brine, and dried over sodium sulfate. The solution was evaporated under reduced pressure and the resulting residue was purified by column chromatography on silica gel using a mixed solvent of dichloromethane and methanol (30:1). The fractions containing the objective compound were collected and evaporated under reduced pressure to give (2S)-2-benzylamino-1-propanol (15.96 g). IR (KBr): 2843, 1496, 1454, 1377, 1340, 1065 cm-1 NMR (CDCl3, delta): 1.10 (3H, d, J=6.4 Hz), 2.77-2.93 (1H, m), 3.28 (1H, dd, J=10.6 and 6.9 Hz), 3.61 (1H, dd, J=10.6 and 4.0 Hz), 3.75, 3.87 (2H, ABq, J=13 Hz), 7.21-7.34 (5H, m) MASS (API-ES): 166 (M+H)+
	With hydrogen;5% Pd(II)/C(eggshell); In ethanol; at 20℃; for 8h;	[Preparation 6]: Synthesis of Compound 6(1) Optically-Active Compound of 2-benzylaminopropan-1-olTo a solution of (S)-(+)-2-aminopropan-1-ol (50.0 g) and benzaldehyde (74 ml) in ethanol (500 ml) was added 5percent palladium carbon (5.0 g), and the mixture was hydrogenated at room temperature under ordinary pressure for 8 hours. The reaction mixture was filtered through Celite, and concentrated under reduced pressure to give the titled compound (111.2 g).1H-NMR (DMSO-D6) delta: 7.34-7.27 (4H, m), 7.23-7.18 (1H, m), 4.53-4.47 (1H, m), 3.76 (1H, d, J=13.5 Hz), 3.66 (1H, d, J=13.5 Hz), 3.29-3.24 (2H, m), 2.65-2.55 (1H, m), 1.99 (1H, br s), 0.93 (3H, d, J=6.4 Hz).

[ CAS No. 6940-80-3 ] {[proInfo.proName]}

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[ 6940-80-3 ] Synthesis Path-Upstream 1~11

[ 6940-80-3 ] Synthesis Path-Downstream 1~88

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