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

• ChemBase ID: 804055
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: C(N)c1c(ccc(c1)Cl)n1nnnc1
• Canonical SMILES: NCc1cc(Cl)ccc1n1cnnn1
• InChI: InChI=1S/C8H8ClN5/c9-7-1-2-8(6(3-7)4-10)14-5-11-12-13-14/h1-3,5H,4,10H2
• InChIKey: XHZXLOQHCRDFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [5-chloro-2-(1,2,3,4-tetrazol-1-yl)phenyl]methanamine
• Synonyms: (5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)METHANAMINE

Database IDs

• CAS Number: 449756-95-0

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.245683
• LogD (pH = 7.4): -1.2928919
• Log P: 0.7404833
• Molar Refractivity: 56.2711 cm^3
• Polarizability: 20.898258 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 98%