(4-methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase ID: 19057
• Molecular Formular: C4H8ClN3O
• Molecular Mass: 149.57882
• Monoisotopic Mass: 149.03558957
• SMILES: c1(nonc1C)CN.Cl
• Canonical SMILES: Cc1nonc1CN.Cl
• InChI: InChI=1S/C4H7N3O.ClH/c1-3-4(2-5)7-8-6-3;/h2,5H2,1H3;1H
• InChIKey: BUALBYKULRRUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (4-methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride
• Synonyms: (4-methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride; C-(4-Methyl-furazan-3-yl)-methylamine hydrochloride; 3-AMINOMETHYL-4-METHYL-FURAZAN HYDROCHLORIDE

Database IDs

• CAS Number: 321392-83-0
• MDL Number: MFCD06739028
• PubChem SID: 160982364
• PubChem CID: 50998980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3106663
• LogD (pH = 7.4): -1.6294203
• Log P: -1.0992984
• Molar Refractivity: 28.9713 cm^3
• Polarizability: 10.633311 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.665

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 98%