1,3-oxazol-5-ylmethanamine hydrochloride

• ChemBase ID: 67222
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: o1cncc1CN.Cl
• Canonical SMILES: NCc1cnco1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1,5H2;1H
• InChIKey: GWGCSOXRJFLPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-5-ylmethanamine hydrochloride; (1,3-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,3-oxazol-5-ylmethanamine hydrochloride
• Synonyms: Oxazol-5-yl-methylamine hydrochloride; (1,3-Oxazol-5-yl)methylamine monohydrochloride; 5-(Aminomethyl)-1,3-oxazole monohydrochloride; oxazol-5-ylmethanamine hydrochloride

Database IDs

• CAS Number: 1196156-45-2; 847491-00-3
• MDL Number: MFCD06804578; MFCD09878914
• PubChem SID: 162032958
• PubChem CID: 45790095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2465565
• LogD (pH = 7.4): -1.5659714
• Log P: -1.0390933
• Molar Refractivity: 25.1183 cm^3
• Polarizability: 9.694477 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%