1-Benzylcyclobutane-1-carboxylic Acid - CAS 114672-02-5

Catalog:	BB003413
Product Name:	1-Benzylcyclobutane-1-carboxylic Acid
CAS:	114672-02-5
Synonyms:	1-(phenylmethyl)-1-cyclobutanecarboxylic acid; 1-benzylcyclobutane-1-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	1-benzylcyclobutane-1-carboxylic acid
Description:	1-Benzylcyclobutane-1-carboxylic Acid (CAS# 114672-02-5) is a useful research chemical.
Molecular Weight:	190.24
Molecular Formula:	C12H14O2
Canonical SMILES:	C1CC(C1)(CC2=CC=CC=C2)C(=O)O
InChI:	InChI=1S/C12H14O2/c13-11(14)12(7-4-8-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChI Key:	HMKZTNDNIPVLQW-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
LogP:	2.48400

Publication Number	Title	Priority Date
WO-2021074279-A1	Spiro-fused tricyclic map4k1 inhibitors	20191016
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.099379685
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	190.099379685
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6