2-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)aniline

• ChemBase ID: 254748
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: c1(n(nnn1)C1CC1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nnnn1C1CC1
• InChI: InChI=1S/C10H11N5/c11-9-4-2-1-3-8(9)10-12-13-14-15(10)7-5-6-7/h1-4,7H,5-6,11H2
• InChIKey: KPMYWDAILDYYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-cyclopropyl-1H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC Traditional name: 2-(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)aniline
• Synonyms: 2-(1-cyclopropyl-1H-tetrazol-5-yl)aniline

Database IDs

• MDL Number: MFCD09863363
• PubChem SID: 164310658
• PubChem CID: 28818926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0132978
• LogD (pH = 7.4): 1.0141102
• Log P: 1.0141206
• Molar Refractivity: 80.5478 cm^3
• Polarizability: 21.517618 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%