2-chloro-N-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 260628
• Molecular Formular: C9H7Cl2N5O
• Molecular Mass: 272.09078
• Monoisotopic Mass: 271.00276523
• SMILES: n1(nnnc1)c1cc(NC(=O)CCl)c(cc1)Cl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)n1cnnn1
• InChI: InChI=1S/C9H7Cl2N5O/c10-4-9(17)13-8-3-6(1-2-7(8)11)16-5-12-14-15-16/h1-3,5H,4H2,(H,13,17)
• InChIKey: IKNQBFJNQVMGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD12123935
• PubChem SID: 164316538
• PubChem CID: 43698584

CALCULATED PROPERTIES

• Acid pKa: 12.055231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3897688
• LogD (pH = 7.4): 1.3897599
• Log P: 1.389769
• Molar Refractivity: 67.4139 cm^3
• Polarizability: 24.38333 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.434

Product Information

• Purity: 95%