[5-(propan-2-yl)-1,2-oxazol-3-yl]methanamine hydrochloride

• ChemBase ID: 55414
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: c1(cc(no1)CN)C(C)C.Cl
• Canonical SMILES: NCc1noc(c1)C(C)C.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-5(2)7-3-6(4-8)9-10-7;/h3,5H,4,8H2,1-2H3;1H
• InChIKey: JPQUOVKROSUMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(propan-2-yl)-1,2-oxazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: (5-isopropyl-1,2-oxazol-3-yl)methanamine hydrochloride
• Synonyms: [(5-Isopropylisoxazol-3-yl)methyl]amine hydrochloride

Database IDs

• CAS Number: 154016-49-6
• MDL Number: MFCD16039368
• PubChem SID: 162060177
• PubChem CID: 50998534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8536628
• LogD (pH = 7.4): -0.16920093
• Log P: 0.63208807
• Molar Refractivity: 39.5965 cm^3
• Polarizability: 15.123791 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false