(3S)-3-amino-3-(5-methylfuran-2-yl)propanoic acid hydrochloride

• ChemBase ID: 272201
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: c1(oc(cc1)C)[C@H](CC(=O)O)N.Cl
• Canonical SMILES: Cc1ccc(o1)[C@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c1-5-2-3-7(12-5)6(9)4-8(10)11;/h2-3,6H,4,9H2,1H3,(H,10,11);1H/t6-;/m0./s1
• InChIKey: RATOKKKOSPUUQN-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(5-methylfuran-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-(5-methylfuran-2-yl)propanoic acid hydrochloride
• Synonyms: (3S)-3-amino-3-(5-methylfuran-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18380625
• PubChem SID: 164328111
• PubChem CID: 50988164

CALCULATED PROPERTIES

• Acid pKa: 3.7815475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1330886
• LogD (pH = 7.4): -2.1576087
• Log P: -2.129331
• Molar Refractivity: 42.5262 cm^3
• Polarizability: 16.57147 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.98

Product Information

• Purity: 95%