4-Cyclopropylbenzoic Acid - CAS 1798-82-9

Catalog:	BB013608
Product Name:	4-Cyclopropylbenzoic Acid
CAS:	1798-82-9
Synonyms:	4-cyclopropylbenzoic acid; 4-cyclopropylbenzoic acid

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Computed Properties

IUPAC Name:	4-cyclopropylbenzoic acid
Description:	4-Cyclopropylbenzoic Acid in a component in the perpetration of Bruton's Tyrosine Kinase Inhibitors.
Molecular Weight:	162.19
Molecular Formula:	C10H10O2
Canonical SMILES:	C1CC1C2=CC=C(C=C2)C(=O)O
InChI:	InChI=1S/C10H10O2/c11-10(12)9-5-3-8(4-6-9)7-1-2-7/h3-7H,1-2H2,(H,11,12)
InChI Key:	GJCRWEAWEDESNZ-UHFFFAOYSA-N
Boiling Point:	305.8 °C at 760 mmHg
Density:	1.248 g/cm³
Appearance:	White to yellow solid
LogP:	2.26220

Publication Number	Title	Priority Date
WO-2020112583-A1	Pyrrolidinone derivatives as formyl peptide 2 receptor agonists	20181126
CN-113166134-A	Pyrrolidone derivatives as formyl peptide 2 receptor agonists	20181126
EP-3887366-A1	Pyrrolidinone derivatives as formyl peptide 2 receptor agonists	20181126
KR-20210095897-A	Pyrrolidinone derivatives as formyl peptide 2 receptor agonists	20181126
US-2020109141-A1	Amino acid compounds and methods of use	20181008

PMID	Publication Date	Title	Journal
22655237	20110101	Effects of a fluorescent Myosin light chain phosphatase inhibitor on prostate cancer cells	Frontiers in oncology

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.068079557
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8