benzyl N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]carbamate

• ChemBase ID: 53712
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(nnn[nH]1)C(NC(=O)OCc1ccccc1)(C)C
• Canonical SMILES: O=C(NC(c1nnn[nH]1)(C)C)OCc1ccccc1
• InChI: InChI=1S/C12H15N5O2/c1-12(2,10-14-16-17-15-10)13-11(18)19-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,18)(H,14,15,16,17)
• InChIKey: ACWOJRCVVWNQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]carbamate
• Synonyms: Benzyl N-[2-(1H-1,2,3,4-tetrazol-5-yl)-propan-2-yl]carbamate; benzyl N-[2-(1H-1,2,3,4-tetrazol-5-yl)propan-2-yl]carbamate

Database IDs

• MDL Number: MFCD18157681
• PubChem SID: 162058475
• PubChem CID: 53396490

CALCULATED PROPERTIES

• Acid pKa: 3.977565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31549352
• LogD (pH = 7.4): -0.013132281
• Log P: 1.5921115
• Molar Refractivity: 71.0062 cm^3
• Polarizability: 26.138826 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >100°C(dec); dec > 100 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%