2-methyl-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid hydrochloride

• ChemBase ID: 11582
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(C(=O)O)C.Cl
• Canonical SMILES: CC(C(=O)O)Cn1c(nc2c1cccc2)C(C)C.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-9(2)13-15-11-6-4-5-7-12(11)16(13)8-10(3)14(17)18;/h4-7,9-10H,8H2,1-3H3,(H,17,18);1H
• InChIKey: RDYMXISVHORKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-(2-isopropyl-1,3-benzodiazol-1-yl)-2-methylpropanoic acid hydrochloride
• Synonyms: 3-(2-Isopropyl-benzoimidazol-1-yl)-2-methyl-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD06800863
• PubChem SID: 160974889
• PubChem CID: 45074771

CALCULATED PROPERTIES

• Acid pKa: 4.597423
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8018519
• LogD (pH = 7.4): 0.52523774
• Log P: 1.8497783
• Molar Refractivity: 68.8658 cm^3
• Polarizability: 27.964909 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false