(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amine hydrochloride

• ChemBase ID: 144297
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: CNCc1ccc2c(c1)non2.Cl
• Canonical SMILES: CNCc1ccc2c(c1)non2.Cl
• InChI: InChI=1S/C8H9N3O.ClH/c1-9-5-6-2-3-7-8(4-6)11-12-10-7;/h2-4,9H,5H2,1H3;1H
• InChIKey: FTXGSOUKWXDORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193874
• PubChem SID: 162238512
• PubChem CID: 53398952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2861457
• LogD (pH = 7.4): -1.1648065
• Log P: 0.8816173
• Molar Refractivity: 45.3828 cm^3
• Polarizability: 18.175447 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10ClN3O

DETAILS

Sigma Aldrich - CBR01018

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
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