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

• ChemBase ID: 38079
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: N1=C(CC(O1)CN)C.Cl
• Canonical SMILES: CC1=NOC(C1)CN.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c1-4-2-5(3-6)8-7-4;/h5H,2-3,6H2,1H3;1H
• InChIKey: UMNTWZSDXYQGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185301-13-6
• MDL Number: MFCD12028423
• PubChem SID: 161001386
• PubChem CID: 46737050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2547765
• LogD (pH = 7.4): -2.0759473
• Log P: -0.30515465
• Molar Refractivity: 30.2591 cm^3
• Polarizability: 12.163895 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false