[ CAS No. 865449-97-4 ]

Name: 865449-97-4|Benzo[d]oxazole-6-carbaldehyde|97%
Brand: Ambeed
SKU: A341974
Rating: 97 (22 reviews)

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3d Animation Molecule Structure of 865449-97-4

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Quality Control of [ 865449-97-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 865449-97-4 ]

SDS Specification

Alternatived Products of [ 865449-97-4 ]

Product Details of [ 865449-97-4 ]

CAS No. :	865449-97-4	MDL No. :	MFCD11040758
Formula :	C₈H₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAXBJXNWZVAVDH-UHFFFAOYSA-N
M.W :	147.13 g/mol	Pubchem ID :	20393272
Synonyms :

Calculated chemistry of [ 865449-97-4 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.4
TPSA :	43.1 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.64 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.19 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.212 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Safety of [ 865449-97-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 865449-97-4 ]

* 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 [ 865449-97-4 ]

[ 865449-97-4 ] Synthesis Path-Downstream 1~3

1
[ 865449-97-4 ]
N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide Example 83 N-[1-(1,3-benzoxazol-6-ylmethyl)piperidin-4-yl]-7-fluoro-4-oxo-4H-chromene-2-carboxamide The title compound was prepared according to the procedure for example 79 substituting benzooxazole-6-carbaldehyde for 3-fluoro-4-(3-piperidin-1-yl-propoxy)-benzaldehyde. 1H NMR (300 MHz, DMSO-D6) δ ppm 1.56-1.75 (m, 2H), 1.76-1.88 (m, 2H), 1.96-2.17 (m, 2H), 2.82-2.88 (m, 2H), 3.64 (s, 2H), 3.71-3.88 (m, 1H), 6.82 (s, 1H), 7.33-7.47 (m, 2H), 7.62 (dd, J=9.49, 2.37 Hz, 1H), 7.69 (s, 1H), 7.72-7.78 (m, J=8.14 Hz, 1H), 8.11 (dd, J=8.82, 6.44 Hz, 1H), 8.70 (s, 1H), 8.84 (d, J=7.80 Hz, 1H); MS (ESI) m/z 422 [+H]+.

Reference： [1]Current Patent Assignee: ABBOTT LABORATORIES INC - US2005/209274, 2005, A1 Location in patent: Page/Page column 48

2
[ 865449-97-4 ]
C₁₇H₂₃N₃O*(x)ClH [ No CAS ]
N-((1S,3R)-3-((benzo[d]oxazol-6-ylmethyl)amino)cyclohexyl)-N-ethyl-1H-indole-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%	Stage #1: 1,3-benzoxazole-6-carbaldehyde; C₁₇H₂₃N₃O*(x)ClH With acetic acid; triethylamine In methanol at 15℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 15℃; for 11h;	32 General procedure for the preparation of compound 464 A mixture of compound 4 (50.0 mg, 155.4 imo1, 1.0 eq, HC1 salt), 1,3-benzoxazole-6-carbaldehyde (27.4 mg, 186 imo1, 1.2 eq),TEA (7.9 mg, 78 imol, 0.5 eq) and AcOH (4.7 mg, 78 imol, 4.4 tL, 0.5 eq) in 2.0 mL of MeOH was stirred at 15°C for 0.5 hour, then NaBH3CN (19.5 mg, 311 imol, 2.0 eq) was added and the mixture was stirred at 15 °C for 11 hour. The reaction mixture was filtered and the residue was purified by prep-HPLC (neutral condition) to give 12.8 mg of compound 464 (29.9 imol, 19% yield, 97.3% purity) as a brown solid. 1H NMR (400MHz, CHLOROFORM-cl) ö ppm 9.19 (br s, 1H), 7.99 (s, 1H), 7.66 (d, J=8.2 Hz, 1H), 7.58 - 7.51 (m, 2H), 7.35 (d, J=8.3 Hz, 1H), 7.27 (dd, J1.2, 8.2 Hz, 1H), 7.23 - 7.20 (m, 1H), 7.09 - 7.03 (m, 1H), 6.66 (br s, 1H), 4.54 - 4.42 (m, 1H), 3.91 (s, 2H), 3.56 (br s, 2H), 2.65 (br t, J10.7 Hz, 1H), 2.12 (br d, J=11.2 Hz, 1H), 1.95 (br d, J=12.2 Hz, 1H), 1.88 - 1.78 (m, 2H), 1.50 - 1.33 (m, 4H), 1.31 - 1.22 (m, 1H), 1.28 (br s, 2H), 1.10 - 0.99 (m, 1H)LCMS (ESI+): m/z 417.1 (M+H)

Reference： [1]Current Patent Assignee: AQUINNAH PHARMACEUTICALS - WO2018/119395, 2018, A1 Location in patent: Page/Page column 163; 164

3
[ 865449-97-4 ]
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide [ No CAS ]
N-((1S,3R)-3-((benzo[d]oxazol-6-ylmethyl)amino)cyclohexyl)-N-ethyl-1H-benzo[d]imidazole-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Stage #1: 1,3-benzoxazole-6-carbaldehyde; N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide With acetic acid In methanol at 25℃; for 0.5h; Stage #2: With sodium cyanoborohydride In methanol at 25℃; for 11.5h;	44 General procedure for preparation of Compound 487 A mixture of compound 66 (35 mg, 122 imol, 1.0 eq), 1,3-benzoxazole-6-carbaldehyde (18.0 mg, 122 imol, 1.0 eq), HOAc (7.3 mg,122 imol, 1 eq) in 1 mL of MeOH was stirred at 25°C for 30 mm, then NaBH3CN (15.4 mg,244 imol, 2.0 eq) was added and the mixture was stirred for another 11.5 hours at 25°C. It wasquenched by adding 1 drop of water, filtered to give the filtrate. The filtrate was purified byprep-HPLC (neutral condition) to afford 3.2 mg of compound 487 (6.8 imol, 5.6% yield,8 8.7% purity) as a white solid. 1H NMR (400 MHz, CHLOROFORM-cl) ö ppm 10.75 (br s, 1 H) 8.06 (s, 1 H) 7.57 - 7.62 (m,1 H) 7.48 - 7.84 (m, 3 H) 7.29 - 7.36 (m, 2 H) 7.29 - 7.36 (m, 1 H) 5.92 (br t, J=1 1.36 Hz, 1 H)4.51 (br t, J=12.57 Hz, 1 H) 4.26 (q, J=6.91 Hz, 1 H) 3.99 (d, J=4.85 Hz, 2 H) 3.56 (q, J=6.98Hz, 1 H) 2.72 - 2.90 (m, 1 H) 2.14 -2.34 (m, 1 H) 2.02 (br d, J=12.13 Hz, 1 H) 1.91 (br d, J=11.47 Hz, 2 H) 1.41 -1.61 (m, 3 H) 1.27-1.34 (m, 3 H) 1.06-1.19 (m, 1 H)LCMS (ESI+): m/z 418.2 (M+H)

Reference： [1]Current Patent Assignee: AQUINNAH PHARMACEUTICALS - WO2018/119395, 2018, A1 Location in patent: Page/Page column 181; 182

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[ 865449-97-4 ]

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Benzoxazoles

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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
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H220	Extremely flammable gas
H221	Flammable gas
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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Health hazards
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H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
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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
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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
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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
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

[ CAS No. 865449-97-4 ]

Quality Control of [ 865449-97-4 ]

Related Doc. of [ 865449-97-4 ]

Product Details of [ 865449-97-4 ]

Calculated chemistry of [ 865449-97-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 865449-97-4 ]

Application In Synthesis of [ 865449-97-4 ]

[ 865449-97-4 ] Synthesis Path-Downstream 1~3

Related Functional Groups of [ 865449-97-4 ]

Aldehydes

Related Parent Nucleus of [ 865449-97-4 ]

Benzoxazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 865449-97-4 ]

Related Parent Nucleus of
[ 865449-97-4 ]