6-(1H-1,2,3,4-tetrazol-5-yl)-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 123688
• Molecular Formular: C8H7N5O2
• Molecular Mass: 205.17348
• Monoisotopic Mass: 205.05997449
• SMILES: c1(c2nnn[nH]2)c(cc2c(c1)OCO2)N
• Canonical SMILES: Nc1cc2OCOc2cc1c1nnn[nH]1
• InChI: InChI=1S/C8H7N5O2/c9-5-2-7-6(14-3-15-7)1-4(5)8-10-12-13-11-8/h1-2H,3,9H2,(H,10,11,12,13)
• InChIKey: YRDGIBYWECXVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,2,3,4-tetrazol-5-yl)-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-(1H-1,2,3,4-tetrazol-5-yl)-2H-1,3-benzodioxol-5-amine
• Synonyms: 6-(1H-tetrazol-5-yl)benzo[d][1,3]dioxol-5-amine

Database IDs

• PubChem SID: 162218041
• PubChem CID: 28643013

CALCULATED PROPERTIES

• Acid pKa: 4.2414455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0758376
• LogD (pH = 7.4): -1.5518305
• Log P: -0.16217148
• Molar Refractivity: 63.8875 cm^3
• Polarizability: 19.342459 Å^3
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true