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5-(tert-Butyl)-2-(chloromethyl)benzoxazole

5-(tert-Butyl)-2-(chloromethyl)benzoxazole - CAS 65999-87-3

Catalog:	BB032876
Product Name:	5-(tert-Butyl)-2-(chloromethyl)benzoxazole
CAS:	65999-87-3
Synonyms:	5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole; 5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole

Technical Data

Patents

Computed Properties

IUPAC Name:	5-tert-butyl-2-(chloromethyl)-1,3-benzoxazole
Description:	5-(tert-Butyl)-2-(chloromethyl)benzoxazole (CAS# 65999-87-3) is a useful research chemical compound.
Molecular Weight:	223.70
Molecular Formula:	C12H14ClNO
Canonical SMILES:	CC(C)(C)C1=CC2=C(C=C1)OC(=N2)CCl
InChI:	InChI=1S/C12H14ClNO/c1-12(2,3)8-4-5-10-9(6-8)14-11(7-13)15-10/h4-6H,7H2,1-3H3
InChI Key:	ISCZMFMELFUQGR-UHFFFAOYSA-N
LogP:	3.86410

Publication Number	Title	Priority Date
WO-2020116971-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206
KR-20200068994-A	Compound for inhibiting PDE9A and medical uses thereof	20181206
EP-3892623-A1	Compounds having pde9a inhibitory activity, and pharmaceutical uses thereof	20181206
EP-1836158-B1	Fused bicyclic carboxamide derivatives for use as cxcr2 inhibitors in the treatment of inflammation	20041230
RU-2404962-C2	Condensed bicyclic carboxamide derivatives used as cxcr2 inhibitors for treating inflammations	20041230

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Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.0763918
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.0763918
Rotatable Bond Count:	2
Topological Polar Surface Area:	26
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9