Methyl 2-Methyl-5-nitrobenzoate - CAS 77324-87-9

Catalog:	BB035893
Product Name:	Methyl 2-Methyl-5-nitrobenzoate
CAS:	77324-87-9
Synonyms:	2-methyl-5-nitrobenzoic acid methyl ester; methyl 2-methyl-5-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 2-methyl-5-nitrobenzoate
Description:	Methyl 2-Methyl-5-nitrobenzoate (CAS# 77324-87-9) is a useful research chemical used in the preparation of biologically active molecules.
Molecular Weight:	195.17
Molecular Formula:	C9H9NO4
Canonical SMILES:	CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI:	InChI=1S/C9H9NO4/c1-6-3-4-7(10(12)13)5-8(6)9(11)14-2/h3-5H,1-2H3
InChI Key:	TVGKPVDDCDQBRC-UHFFFAOYSA-N
Boiling Point:	305.4 °C at 760 mmHg
Density:	1.255 g/cm³
LogP:	2.21300

Publication Number	Title	Priority Date
CN-113248481-A	EZH2 covalent irreversible inhibitor, preparation method and application thereof	20210419
CN-112979656-A	Compound for targeted degradation of BTK protein	20191212
WO-2020139636-A1	(pyridin-2-yl)amine derivatives as tgf-beta r1 (alk5) inhibitors for the treatment of cancer	20181227
CN-113348167-A	(pyridin-2-yl) amine derivatives as TGF-beta R1(ALK5) inhibitors for the treatment of cancer	20181227
KR-20210110316-A	(pyridin-2-yl)amine derivatives as TGF-beta R1 (ALK5) inhibitors for the treatment of cancer	20181227

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.05315777
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.05315777
Rotatable Bond Count:	2
Topological Polar Surface Area:	72.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2