2-(3-aminooxolan-3-yl)acetic acid hydrochloride

• ChemBase ID: 244570
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C(C(=O)O)C1(N)CCOC1.Cl
• Canonical SMILES: OC(=O)CC1(N)COCC1.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c7-6(3-5(8)9)1-2-10-4-6;/h1-4,7H2,(H,8,9);1H
• InChIKey: ZQZCGKMKDKQNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminooxolan-3-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-aminooxolan-3-yl)acetic acid hydrochloride
• Synonyms: 2-(3-aminooxolan-3-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD23144008
• PubChem SID: 164300480
• PubChem CID: 71757540

CALCULATED PROPERTIES

• Acid pKa: 3.8125985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.355288
• LogD (pH = 7.4): -3.348987
• Log P: -3.348564
• Molar Refractivity: 34.2025 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -3.194

Product Information

• Purity: 95%