Methyl 4-Amino-3-nitrobenzoate - CAS 3987-92-6

Name: Methyl 4-Amino-3-nitrobenzoate
Brand: BOC Sciences
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Catalog:	BB024171
Product Name:	Methyl 4-Amino-3-nitrobenzoate
CAS:	3987-92-6
Synonyms:	4-amino-3-nitrobenzoic acid methyl ester; methyl 4-amino-3-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 4-amino-3-nitrobenzoate
Description:	Methyl 4-Amino-3-nitrobenzoate (CAS# 3987-92-6) is a useful research chemical.
Molecular Weight:	196.16
Molecular Formula:	C8H8N2O4
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)N)[N+](=O)[O-]
InChI:	InChI=1S/C8H8N2O4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,9H2,1H3
InChI Key:	HNTLUEZVPLRQEV-UHFFFAOYSA-N
Boiling Point:	392.8 °C at 760 mmHg
Density:	1.386 g/cm³
MDL:	MFCD00017562
LogP:	2.06800

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Carbonyl Compounds

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[1427004-19-0]C34H39N3O10
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GHS Hazard Statement:	H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-112759541-A	Indole-like derivatives and uses thereof	20191021
WO-2020202091-A1	Chemical compounds	20190405
TW-202104214-A	Chemical compounds	20190405
WO-2020156323-A1	Immunomodulators, compositions and methods thereof	20190131
WO-2020132566-A1	Sting pyrazole agonists and uses thereof	20181221

Complexity:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.04840674
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	98.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1