(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride

• ChemBase ID: 38013
• Molecular Formular: C6H13ClN2O
• Molecular Mass: 164.63322
• Monoisotopic Mass: 164.07164073
• SMILES: N1=C(CC(O1)CN)CC.Cl
• Canonical SMILES: NCC1ON=C(C1)CC.Cl
• InChI: InChI=1S/C6H12N2O.ClH/c1-2-5-3-6(4-7)9-8-5;/h6H,2-4,7H2,1H3;1H
• InChIKey: LDDPLKQLABUGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride
• Synonyms: [(3-Ethyl-4,5-dihydroisoxazol-5-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD12028412
• PubChem SID: 161001320
• PubChem CID: 46737048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5541806
• LogD (pH = 7.4): -1.3754052
• Log P: 0.39538118
• Molar Refractivity: 34.886 cm^3
• Polarizability: 14.000937 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false