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

• ChemBase ID: 131513
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(CO)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OCC(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)
• InChIKey: SMMDBEAUGRIWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
• IUPAC Traditional name: 2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
• Synonyms: β-Aminoindole-3-propanol; DL-Tryptophanol oxalate salt

Database IDs

• CAS Number: 2899-30-1
• MDL Number: MFCD00152186
• PubChem SID: 24900272; 162225791
• PubChem CID: 16220024

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C