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

• ChemBase ID: 236606
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1(c(nnn1)C1CC1)c1cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1n1nnnc1C1CC1)N
• InChI: InChI=1S/C11H13N5O/c1-17-10-5-4-8(12)6-9(10)16-11(7-2-3-7)13-14-15-16/h4-7H,2-3,12H2,1H3
• InChIKey: OBICWPYVCMIRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17298669
• PubChem SID: 164292516
• PubChem CID: 55034011

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83318704
• LogD (pH = 7.4): 0.9256168
• Log P: 0.9269339
• Molar Refractivity: 65.9964 cm^3
• Polarizability: 24.046982 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 0.885

Product Information

• Purity: 95%