CAS 306935-41-1 | 1H-Benzotriazole-5-carboxylic acid, 1-(1-methylethyl)- | CAS Number 306935-41-1

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306935-41-1 | 1H-Benzotriazole-5-carboxylic acid, 1-(1-methylethyl)-

CAS No: 306935-41-1 Catalog No: AG0030VT MDL No:MFCD01570664

Product Description

Catalog Number:

AG0030VT

Chemical Name:

1H-Benzotriazole-5-carboxylic acid, 1-(1-methylethyl)-

CAS Number:

306935-41-1

Molecular Formula:

C10H11N3O2

Molecular Weight:

205.2132

MDL Number:

MFCD01570664

IUPAC Name:

1-propan-2-ylbenzotriazole-5-carboxylic acid

InChI:

InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)

InChI Key:

RUTVRAJKELSHCC-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc2c(c1)nnn2C(C)C

Properties

Complexity:

257

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

205.085g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

205.217g/mol

Monoisotopic Mass:

205.085g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

68A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Fragment-based design of symmetrical bis-benzimidazoles as selective inhibitors of the trimethoprim-resistant, type II R67 dihydrofolate reductase.	Journal of medicinal chemistry 20120412
Nicotinic acid receptor agonists.	Journal of medicinal chemistry 20081225
1-Alkyl-benzotriazole-5-carboxylic acids are highly selective agonists of the human orphan G-protein-coupled receptor GPR109b.	Journal of medicinal chemistry 20060223