1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-amine

• ChemBase ID: 259087
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(nnnc1)c1cc(C(N)C)ccc1
• Canonical SMILES: CC(c1cccc(c1)n1cnnn1)N
• InChI: InChI=1S/C9H11N5/c1-7(10)8-3-2-4-9(5-8)14-6-11-12-13-14/h2-7H,10H2,1H3
• InChIKey: VADSVKGJGKLFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-amine
• IUPAC Traditional name: 1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]ethanamine
• Synonyms: 1-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD07365184
• PubChem SID: 164314997
• PubChem CID: 16768031

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4512768
• LogD (pH = 7.4): -1.6722794
• Log P: 0.5530136
• Molar Refractivity: 55.8851 cm^3
• Polarizability: 20.861246 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.343

Product Information

• Purity: 95%