3-amino-2-(furan-2-ylmethyl)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 244141
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: C(C(=O)O)(Cc1occc1)(CN)C.Cl
• Canonical SMILES: NCC(C(=O)O)(Cc1ccco1)C.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-9(6-10,8(11)12)5-7-3-2-4-13-7;/h2-4H,5-6,10H2,1H3,(H,11,12);1H
• InChIKey: LEWRFBPXAJOEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(furan-2-ylmethyl)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-amino-2-(furan-2-ylmethyl)-2-methylpropanoic acid hydrochloride
• Synonyms: 3-amino-2-(furan-2-ylmethyl)-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22628454
• PubChem SID: 164300051
• PubChem CID: 71757424

CALCULATED PROPERTIES

• Acid pKa: 3.8030925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5984396
• LogD (pH = 7.4): -1.5920215
• Log P: -1.5917609
• Molar Refractivity: 47.0192 cm^3
• Polarizability: 18.473577 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.691

Product Information

• Purity: 95%