(2S)-2-amino-3-(isoquinolin-5-yl)propanoic acid

• ChemBase ID: 274801
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(C[C@@H](C(=O)O)N)c2c(cncc2)ccc1
• Canonical SMILES: OC(=O)[C@H](Cc1cccc2c1ccnc2)N
• InChI: InChI=1S/C12H12N2O2/c13-11(12(15)16)6-8-2-1-3-9-7-14-5-4-10(8)9/h1-5,7,11H,6,13H2,(H,15,16)/t11-/m0/s1
• InChIKey: LPWQPAGEHPIPCL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18663036
• PubChem SID: 164330711
• PubChem CID: 54593374

CALCULATED PROPERTIES

• Acid pKa: 2.170608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5459478
• LogD (pH = 7.4): -1.4185461
• Log P: -1.4191902
• Molar Refractivity: 59.4096 cm^3
• Polarizability: 24.501122 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.879

Product Information

• Purity: 95%