2-Methylcyclopropanecarboxylic acid - CAS 29555-02-0

Catalog:	BB020238
Product Name:	2-Methylcyclopropanecarboxylic acid
CAS:	29555-02-0
Synonyms:	2-methylcyclopropane-1-carboxylic acid

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Computed Properties

IUPAC Name:	2-methylcyclopropane-1-carboxylic acid
Description:	2-Methylcyclopropanecarboxylic acid (CAS# 29555-02-0) is used in preparation of Spirocyclic Dihydroindols as HPK1 inhibitors.
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	CC1CC1C(=O)O
InChI:	InChI=1S/C5H8O2/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H,6,7)
InChI Key:	AYEGPMGNMOIHDL-UHFFFAOYSA-N
Boiling Point:	190-191 °C (745 torr)
Density:	1.027 g/mL at 25 °C (lit.)
MDL:	MFCD00001293
LogP:	0.72700

Publication Number	Title	Priority Date
WO-2021126728-A1	Prmt5 inhibitors	20191217
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212
WO-2021074281-A1	Substituted azacyles as trmp8 modulators	20191017
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WO-2020142612-A1	Pyrido-pyrimidinone and pteridinone compounds as inhibitors of endoribonuclease inositol requiring enzyme i (ire i alpha) for the treatment of cancer diseases.	20190103

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	98.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7