tert-butyl N-(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamate

• ChemBase ID: 237757
• Molecular Formular: C7H13N5O2
• Molecular Mass: 199.21042
• Monoisotopic Mass: 199.10692468
• SMILES: n1nc([nH]n1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C7H13N5O2/c1-7(2,3)14-6(13)8-4-5-9-11-12-10-5/h4H2,1-3H3,(H,8,13)(H,9,10,11,12)
• InChIKey: YZFOPEDXXMVAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamate
• Synonyms: tert-butyl N-(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD16123883
• PubChem SID: 164293667
• PubChem CID: 20043629

CALCULATED PROPERTIES

• Acid pKa: 4.111466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.282255
• LogD (pH = 7.4): -1.6828532
• Log P: -0.079932086
• Molar Refractivity: 50.992 cm^3
• Polarizability: 18.483555 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%