2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 248710
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c12nc([nH]c1CCC(C(=O)O)C2)C
• Canonical SMILES: OC(=O)C1CCc2c(C1)nc([nH]2)C
• InChI: InChI=1S/C9H12N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h6H,2-4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: UTSSXYRZEMUIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09264587
• PubChem SID: 164304620
• PubChem CID: 10797446

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.4402308
• LogD (pH = 7.4): -2.013305
• Log P: -1.4790764
• Molar Refractivity: 46.7833 cm^3
• Polarizability: 17.937857 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.1671634
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%