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

• ChemBase ID: 117003
• Molecular Formular: C8H8BrN5
• Molecular Mass: 254.08662
• Monoisotopic Mass: 252.99630728
• SMILES: n1(c(nnn1)CN)c1cc(Br)ccc1
• Canonical SMILES: NCc1nnnn1c1cccc(c1)Br
• InChI: InChI=1S/C8H8BrN5/c9-6-2-1-3-7(4-6)14-8(5-10)11-12-13-14/h1-4H,5,10H2
• InChIKey: LGSICWUEUKNQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
• IUPAC Traditional name: [1-(3-bromophenyl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(3-bromophenyl)-1H-tetrazol-5-yl]methyl}amine hydrocloride

Database IDs

• PubChem SID: 162107139
• PubChem CID: 52373950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1679718
• LogD (pH = 7.4): 0.50033736
• Log P: 0.9783577
• Molar Refractivity: 58.4161 cm^3
• Polarizability: 21.851727 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.438

Product Information

• Purity: 95%
• Salt Data: HCl