2,1,3-benzoxadiazol-5-ylmethanamine hydrochloride

• ChemBase ID: 37553
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(ccc2c(c1)non2)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)non2.Cl
• InChI: InChI=1S/C7H7N3O.ClH/c8-4-5-1-2-6-7(3-5)10-11-9-6;/h1-3H,4,8H2;1H
• InChIKey: TWAQHHLKDBXSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-5-ylmethanamine hydrochloride
• IUPAC Traditional name: 2,1,3-benzoxadiazol-5-ylmethanamine hydrochloride
• Synonyms: (2,1,3-Benzoxadiazol-5-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12028209
• PubChem SID: 161000860
• PubChem CID: 46737005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5003028
• LogD (pH = 7.4): -1.3375055
• Log P: 0.44903693
• Molar Refractivity: 40.6082 cm^3
• Polarizability: 16.332243 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false