[ CAS No. 7004-04-8 ] {[proInfo.proName]}

Name: 7004-04-8|2-Amino-3-hydroxybutanoic acid|95%
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2D 3D

Structure of 7004-04-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7004-04-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7004-04-8 ]

SDS Specification

Alternatived Products of [ 7004-04-8 ]

Product Details of [ 7004-04-8 ]

CAS No. :	7004-04-8	MDL No. :	N/A
Formula :	C₄H₉NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	119.12	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 7004-04-8 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	26.98
TPSA :	83.55 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-2.94
Log Po/w (WLOGP) :	-1.22
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-1.36
Consensus Log Po/w :	-1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.41
Solubility :	3030.0 mg/ml ; 25.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.75
Solubility :	6620.0 mg/ml ; 55.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.25
Solubility :	2100.0 mg/ml ; 17.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 7004-04-8 ]

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 [ 7004-04-8 ]

* 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.

Downstream synthetic route of [ 7004-04-8 ]

[ 7004-04-8 ] Synthesis Path-Downstream 1~3

1
[ 7004-04-8 ]
[ 1363983-79-2 ]
C₂₃H₃₀FN₅O₉ [ No CAS ]
C₂₃H₃₀FN₅O₉ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In water; acetonitrile at 60℃; for 0.5h;

Reference： [1]Location in patent: experimental part Kotthaus; Altenbach [Amino Acids, 2011, vol. 40, # 2, p. 527 - 532]

2
[ 7004-04-8 ]
[ 4637-24-5 ]
C₆H₁₄N₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 80 - 100℃; Sealed tube;	EXPERIMENTAL General procedure: Dimethylformamide dimethyl acetal (Aldrich) with the major component content of 93% was used. Thederivatives of the amino acids (pure grade, 1-3 mg)were prepared via the interaction with 50 μL of DMF dimethyl acetal in sealed glass ampoule with length of 40-50 mm and inner diameter of 2 mm upon heating at 80-100°C in the air thermostat of the chromatograph during 1-2 h. The sealing was necessary to prevent losses of volatile DMF dimethyl acetal (bp 102-108°C[5]). The reaction course was visually monitored bythe amino acid dissolution. The so prepared mixtures were directly used for the gas chromatography analysis; the chromato-mass spectrometry analysiswas performed using the mixtures diluted with dichloromethane in the 1:500 ratio.

Reference： [1]Zenkevich; Pushkareva [Russian Journal of General Chemistry, 2015, vol. 85, # 8, p. 1920 - 1928][Zh. Obshch. Khim., 2015, vol. 85, # 8, p. 1365 - 1373,9]

3
[ 7004-04-8 ]
C₄H₇NO₂S [ No CAS ]
C₈H₁₄N₂O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81 %Spectr.	With hydrogenchloride; sodium hydroxide; potassium hexacyanoferrate(III) In water; water-d2 at 20℃; for 0.333333h; chemoselective reaction;	Oxidative coupling of Ac-Gly-SH with α-amino acids or α-amino amides. General procedure: AA or α-amino amide (AA-NH2) (150 mM) was dissolved in degassed H2O/D2O (98:2; 1 ml) and the solution was adjusted to pH 9.5 with HCl/NaOH. Ac-Gly-SH (50 mM) was added and the total volume was adjusted to 2 ml with H2O/D2O (98:2). Potassium hexacyanoferrate(iii) (K3[Fe(CN)6], 150 mM) was added and the solution was stirred at room temperature for 20 min while maintaining the solution at pH 9.5 with NaOH. The resulting suspension was centrifuged and the supernatant was analysed by one- and two-dimensional NMR spectroscopy (1H-1H correlated spectroscopy (COSY), 1H-13C heteronuclear single quantum coherence spectroscopy (HSQC) and 1H-13C HMBC in H2O/D2O (98:2). The yield was quantified using MSM as an internal standard. The ligation product (Ac-Gly-AA-X; X = OH or NH2) was confirmed by 1H-13C HMBC NMR spectral analysis and high-resolution mass spectrometry (HRMS). Reaction mixtures were lyophilized and dissolved in DMSO-d6 or CD3OD for further NMR spectral analysis if 1H-13C HMBC cross-correlation peaks were obscured by the HOD resonance during the original NMR analysis in H2O/D2O (98:2). Yields and HRMS data are given in Table 3, Supplementary Table 8 (Ac-Gly-AA-OH), Extended Data Table 4 and Supplementary Table 9 (Ac-Gly-AA-NH2), and characterization data are provided in Supplementary Information.

Reference： [1]Canavelli, Pierre; Islam, Saidul; Powner, Matthew W. [Nature, 2019, vol. 571, # 7766, p. 546 - 549]

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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P270	Do not eat, drink or smoke when using this product.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
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P320
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P321
P322
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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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
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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
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
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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
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
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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

[ CAS No. 7004-04-8 ] {[proInfo.proName]}

Quality Control of [ 7004-04-8 ]

Related Doc. of [ 7004-04-8 ]

Product Details of [ 7004-04-8 ]

Calculated chemistry of [ 7004-04-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 7004-04-8 ]

Application In Synthesis of [ 7004-04-8 ]

[ 7004-04-8 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 7004-04-8 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 7004-04-8 ]