methyl 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoate hydrochloride

• ChemBase ID: 235260
• Molecular Formular: C12H14ClFN2O2
• Molecular Mass: 272.7031632
• Monoisotopic Mass: 272.0727836
• SMILES: c1(c2c([nH]c1)cc(cc2)F)CC(C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1ccc(c2)F)N.Cl
• InChI: InChI=1S/C12H13FN2O2.ClH/c1-17-12(16)10(14)4-7-6-15-11-5-8(13)2-3-9(7)11;/h2-3,5-6,10,15H,4,14H2,1H3;1H
• InChIKey: HQHGFNUBRSTZFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoate hydrochloride
• Synonyms: methyl 2-amino-3-(6-fluoro-1H-indol-3-yl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22056390
• PubChem SID: 164291170
• PubChem CID: 69880253

CALCULATED PROPERTIES

• Acid pKa: 15.732057
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.039411627
• LogD (pH = 7.4): 1.3409348
• Log P: 1.4649731
• Molar Refractivity: 61.1883 cm^3
• Polarizability: 24.838352 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%