2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117874
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c12nc(sc2CCCC1C(=O)O)N
• Canonical SMILES: OC(=O)C1CCCc2c1nc(s2)N
• InChI: InChI=1S/C8H10N2O2S/c9-8-10-6-4(7(11)12)2-1-3-5(6)13-8/h4H,1-3H2,(H2,9,10)(H,11,12)
• InChIKey: IQWIUYPFUVLKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11902149
• PubChem SID: 162091175
• PubChem CID: 49657929

CALCULATED PROPERTIES

• Acid pKa: 3.3538473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17572466
• LogD (pH = 7.4): -1.1466229
• Log P: 0.27929825
• Molar Refractivity: 48.7283 cm^3
• Polarizability: 18.267666 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.907

Product Information

• Purity: 95+%