2-amino-3-[(quinolin-8-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 286588
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: C(=O)(C(N)CSCc1c2ncccc2ccc1)O
• Canonical SMILES: OC(=O)C(CSCc1cccc2c1nccc2)N
• InChI: InChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-10-4-1-3-9-5-2-6-15-12(9)10/h1-6,11H,7-8,14H2,(H,16,17)
• InChIKey: DFSXQFGNGPYFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(quinolin-8-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(quinolin-8-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 2-amino-3-[(quinolin-8-ylmethyl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD11169430
• PubChem SID: 180672119
• PubChem CID: 43183344

CALCULATED PROPERTIES

• Acid pKa: 2.1745954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6460609
• LogD (pH = 7.4): -0.6343094
• Log P: -0.63021046
• Molar Refractivity: 71.4577 cm^3
• Polarizability: 29.40914 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.191

Product Information

• Purity: 95%