1-Methylpyrrole-3-carboxylic Acid - CAS 36929-61-0

Catalog:	BB023134
Product Name:	1-Methylpyrrole-3-carboxylic Acid
CAS:	36929-61-0
Synonyms:	1-methyl-3-pyrrolecarboxylic acid; 1-methylpyrrole-3-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-methylpyrrole-3-carboxylic acid
Description:	1-Methylpyrrole-3-carboxylic Acid (CAS# 36929-61-0) is used in preparation of MCL-1 inhibitors useful for treatment of cancer.
Molecular Weight:	125.13
Molecular Formula:	C6H7NO2
Canonical SMILES:	CN1C=CC(=C1)C(=O)O
InChI:	InChI=1S/C6H7NO2/c1-7-3-2-5(4-7)6(8)9/h2-4H,1H3,(H,8,9)
InChI Key:	OONDRKVHFCQDCG-UHFFFAOYSA-N
Boiling Point:	276.566 °C at 760 mmHg
Density:	1.194 g/cm³
MDL:	MFCD11111733
LogP:	0.72330

Publication Number	Title	Priority Date
WO-2021086726-A1	Improved methods, kits, compositions and dosing regimens for the use of heterocyclic inhibitors of erk1 and erk2	20191028
WO-2021069705-A1	Isoindolinone compounds	20191009
WO-2020216190-A1	Quinazoline compound and pharmaceutical application thereof	20190422
TW-202104227-A	Quinazoline compounds and their applications in medicine	20190422
CN-109734659-A	A kind of preparation method of 4- carboxy-N-methyl pyridine iodide	20190218

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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, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	124
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	125.047678466
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	125.047678466
Rotatable Bond Count:	1
Topological Polar Surface Area:	42.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2