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

• ChemBase ID: 3849
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N[C@@H](CO)Cc1c[nH]c2ccccc12
• Canonical SMILES: OC[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m1/s1
• InChIKey: UDQCRUSSQAXPJY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol; (2R)-2-amino-3-(indol-3-yl)propan-1-ol
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)propan-1-ol; (2R)-2-amino-3-(indol-3-yl)propan-1-ol
• Synonyms: D-Tryptophanol; 2-Amino-3-(1h-Indol-3-Yl)-Propan-1-Ol; (R)-2-AMino-3-(1H-indol-3-yl)propan-1-ol; D-色氨醇

Database IDs

• CAS Number: 52485-52-6
• MDL Number: MFCD00270220
• PubChem SID: 46509137; 24870632; 160967286
• PubChem CID: 2734051

CALCULATED PROPERTIES

JChem

• 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: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.75
• LOG S: -1.95
• Solubility (Water): 2.13e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)
• Optical Rotation: [α]20/D +18.5°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N2O

DETAILS

DrugBank - DB04236

Drug information: experimental

Sigma Aldrich - 470031

Packaging
1 g in glass bottle