3-(1,2-oxazinan-2-yl)propanoic acid hydrochloride

• ChemBase ID: 38159
• Molecular Formular: C7H14ClNO3
• Molecular Mass: 195.64396
• Monoisotopic Mass: 195.06622099
• SMILES: C1CN(OCC1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCCO1.Cl
• InChI: InChI=1S/C7H13NO3.ClH/c9-7(10)3-5-8-4-1-2-6-11-8;/h1-6H2,(H,9,10);1H
• InChIKey: YMERARDWQYIUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(1,2-Oxazinan-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD12028460
• PubChem SID: 161001466
• PubChem CID: 46737078

CALCULATED PROPERTIES

• Acid pKa: 4.5563865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0813689
• LogD (pH = 7.4): -2.8520987
• Log P: -0.075972
• Molar Refractivity: 39.2653 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false