4-(Morpholinomethyl)benzoic Acid - CAS 62642-62-0

Name: 4-(Morpholinomethyl)benzoic Acid
Brand: BOC Sciences
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Catalog:	BB031711
Product Name:	4-(Morpholinomethyl)benzoic Acid
CAS:	62642-62-0
Synonyms:	4-(4-morpholinylmethyl)benzoic acid; 4-(morpholin-4-ylmethyl)benzoic acid

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Computed Properties

IUPAC Name:	4-(morpholin-4-ylmethyl)benzoic acid
Description:	4-(Morpholinomethyl)benzoic Acid (CAS# 62642-62-0) is a reactant used in the synthesis of sirtuin 2 inhibitors, used in the treatment of parkinsons.
Molecular Weight:	221.25
Molecular Formula:	C12H15NO3
Canonical SMILES:	C1COCCN1CC2=CC=C(C=C2)C(=O)O
InChI:	InChI=1S/C12H15NO3/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChI Key:	QYBXZYYECZFQRX-UHFFFAOYSA-N
Boiling Point:	369.8 °C at 760 mmHg
Density:	1.233 g/cm³
MDL:	MFCD01167722
LogP:	1.15490

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
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[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea
[91552-11-3]C10H9ClO2
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[438616-66-1]C14H20N2O
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide

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GHS Hazard Statement:	H302+H312+H332 (12.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
KR-102220627-B1	Composition for decomposing nerve agents and method for decomposing nerve agents using same	20200608
CN-113336768-A	Multi-target tyrosine kinase inhibitor	20200218
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WO-2018029604-A1	C-3 novel triterpenone with c-17 reverse amide derivatives as hiv inhibitors	20160808
US-2019083420-A1	Methods of using (2r, 6r)-hydroxynorketamine and (2s, 6s)-hydroxynorketamine in the treatment of depression, anxiety, anhedonia, fatigue, suicidal ideation, and post traumatic stress disorders	20160325

Complexity:	230
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	221.10519334
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	221.10519334
Rotatable Bond Count:	3
Topological Polar Surface Area:	49.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.2