(2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid

• ChemBase ID: 19300
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: [C@@H](N)(Cc1c2c([nH]c1)cccc2)CO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H14N2O.C2H2O4/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11;3-1(4)2(5)6/h1-4,6,9,13-14H,5,7,12H2;(H,3,4)(H,5,6)/t9-;/m1./s1
• InChIKey: SMMDBEAUGRIWDE-SBSPUUFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
• Synonyms: (R)-2-Amino-3-(1H-indol-3-yl)-propan-1-ol oxalate

Database IDs

• MDL Number: MFCD02094743
• PubChem SID: 160982607
• PubChem CID: 2734050

CALCULATED PROPERTIES

• Acid pKa: 15.111899
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.1167984
• LogD (pH = 7.4): -1.0736475
• Log P: 0.8561025
• Molar Refractivity: 56.3354 cm^3
• Polarizability: 23.16657 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false