2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 247079
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1(c2c(nc1)CCCC2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc2c1CCCC2
• InChI: InChI=1S/C9H12N2O2/c12-9(13)5-11-6-10-7-3-1-2-4-8(7)11/h6H,1-5H2,(H,12,13)
• InChIKey: XJDAVGNSIUIIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)acetic acid
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1,3-benzodiazol-1-ylacetic acid
• Synonyms: 2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD11226756
• PubChem SID: 164302989
• PubChem CID: 55274021

CALCULATED PROPERTIES

• Acid pKa: 3.9230068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6368377
• LogD (pH = 7.4): -1.1886305
• Log P: -0.61279684
• Molar Refractivity: 47.084 cm^3
• Polarizability: 17.865196 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.481

Product Information

• Purity: 95%