Methyl 4-Chloro-3-methoxy-5-nitrobenzoate - CAS 63603-09-8

Catalog:	BB032211
Product Name:	Methyl 4-Chloro-3-methoxy-5-nitrobenzoate
CAS:	63603-09-8
Synonyms:	4-chloro-3-methoxy-5-nitrobenzoic acid methyl ester; methyl 4-chloro-3-methoxy-5-nitrobenzoate

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Computed Properties

IUPAC Name:	methyl 4-chloro-3-methoxy-5-nitrobenzoate
Description:	Methyl 4-Chloro-3-methoxy-5-nitrobenzoate (CAS# 63603-09-8) is a reagent in the formal total synthesis of N-methylmaysenine.
Molecular Weight:	245.62
Molecular Formula:	C9H8ClNO5
Canonical SMILES:	COC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)OC
InChI:	InChI=1S/C9H8ClNO5/c1-15-7-4-5(9(12)16-2)3-6(8(7)10)11(13)14/h3-4H,1-2H3
InChI Key:	QNYHMMOXMRPWTK-UHFFFAOYSA-N
MDL:	MFCD16140357
LogP:	2.56660

Publication Number	Title	Priority Date
WO-2021204896-A1	Macrocyclic diamine derivatives as ent inhibitors for the treatment of cancers, and combination thereof with adenosine receptor antagonists	20200407
WO-2021158840-A1	Macrocyclic pad4 inhibitors useful as immunosuppressant	20200206
CN-112940004-A	Heterocyclic compound and application thereof	20191211
WO-2021052501-A1	Heterocyclic amide compound, pharmaceutically acceptable salt thereof, and preparation method therefor and use thereof	20190919
US-2021032269-A1	Sting agonist compounds and methods of use	20190802

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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

Complexity:	280
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.0091000
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.0091000
Rotatable Bond Count:	3
Topological Polar Surface Area:	81.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2