Methyl 3,4-diaminobenzoate - CAS 36692-49-6

Name: Methyl 3,4-diaminobenzoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023033
Product Name:	Methyl 3,4-diaminobenzoate
CAS:	36692-49-6
Synonyms:	methyl 3,4-diaminobenzoate

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Computed Properties

IUPAC Name:	methyl 3,4-diaminobenzoate
Description:	Methyl 3,4-diaminobenzoate (CAS# 36692-49-6) is a useful research chemical.
Molecular Weight:	166.18
Molecular Formula:	C8H10N2O2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)N)N
InChI:	InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3
InChI Key:	IOPLHGOSNCJOOO-UHFFFAOYSA-N
Boiling Point:	376.9 °C at 760 mmHg
Melting Point:	108-109 °C
Purity:	98 %
Density:	1.26 g/cm³
Appearance:	White to yellow to tan powder or crystals
MDL:	MFCD00017098
LogP:	1.80000

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Related Functional Groups

Nitrogen Compounds

[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[32894-07-8]C9H11NS · HCl
Benzyl thioacetimidate hydrochloride
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1281984-38-0]C8H10N4O4
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[618-40-6]C7H10N2
1-Methyl-1-phenylhydrazine
[78056-67-4]C14H18N2
2-(1-Benzyl-4-piperidyl)acetonitrile

GHS Hazard Statement:	H301 (86.96%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-111909096-A	Synthesis method of benzimidazole compound mediated by ammonium acetate	20200805
CN-111481737-A	Magnetic temperature-sensitive hydrogel for near-infrared light-controlled release of nitric oxide, and preparation and application thereof	20200507
WO-2021151062-A1	Heterocyclic compounds and uses thereof	20200124
CN-111153891-A	Substituted benzimidazole PI3K Î±/mTOR double-target inhibitor and pharmaceutical composition and application thereof	20200110
WO-2021126999-A1	Use of biomarkers in identifying patients that will be responsive to treatment with a prmt5 inhibitor	20191217

PMID	Publication Date	Title	Journal
21251694	20110401	PTR-MS measurements and analysis of models for the calculation of Henry's law constants of monosulfides and disulfides	Chemosphere
19712341	20040101	Thiol methylation potential in anoxic, low-pH wetland sediments and its relationship with dimethylsulfide production and organic carbon cycling	FEMS microbiology ecology

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.074227566
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.074227566
Rotatable Bond Count:	2
Topological Polar Surface Area:	78.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5