(2S)-2-amino-3-(1H-1,2,3-benzotriazol-1-yl)propanoic acid hydrochloride

• ChemBase ID: 280912
• Molecular Formular: C9H11ClN4O2
• Molecular Mass: 242.66224
• Monoisotopic Mass: 242.05705329
• SMILES: n1(nnc2c1cccc2)C[C@@H](C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@H](Cn1nnc2c1cccc2)N.Cl
• InChI: InChI=1S/C9H10N4O2.ClH/c10-6(9(14)15)5-13-8-4-2-1-3-7(8)11-12-13;/h1-4,6H,5,10H2,(H,14,15);1H/t6-;/m0./s1
• InChIKey: WKLPEOGJNGRKID-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-1,2,3-benzotriazol-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(1,2,3-benzotriazol-1-yl)propanoic acid hydrochloride
• Synonyms: (2S)-2-amino-3-(1H-1,2,3-benzotriazol-1-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09971775
• PubChem SID: 180666443
• PubChem CID: 43810907

CALCULATED PROPERTIES

• Acid pKa: 2.0025008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9439591
• LogD (pH = 7.4): -1.9582524
• Log P: -1.9440808
• Molar Refractivity: 63.0538 cm^3
• Polarizability: 21.338512 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.325

Product Information

• Purity: 95%