3-(1H-1,2,3-benzotriazol-5-ylformamido)propanoic acid

• ChemBase ID: 237561
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCC(=O)O)c2
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C10H10N4O3/c15-9(16)3-4-11-10(17)6-1-2-7-8(5-6)13-14-12-7/h1-2,5H,3-4H2,(H,11,17)(H,15,16)(H,12,13,14)
• InChIKey: ATRCYWSADFBGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-5-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-5-ylformamido)propanoic acid
• Synonyms: 3-(1H-1,2,3-benzotriazol-5-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD11648479
• PubChem SID: 164293471
• PubChem CID: 43354853

CALCULATED PROPERTIES

• Acid pKa: 3.7847593
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6271888
• LogD (pH = 7.4): -3.2386792
• Log P: 0.090594575
• Molar Refractivity: 58.8172 cm^3
• Polarizability: 22.702223 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%