tert-butyl 4-chloro-3-(hydroxymethyl)-1H-indole-1-carboxylate

• ChemBase ID: 66319
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: n1(cc(c2c(cccc12)Cl)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCc1cn(c2c1c(Cl)ccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16ClNO3/c1-14(2,3)19-13(18)16-7-9(8-17)12-10(15)5-4-6-11(12)16/h4-7,17H,8H2,1-3H3
• InChIKey: HUSIAONIRALTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-chloro-3-(hydroxymethyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-chloro-3-(hydroxymethyl)indole-1-carboxylate
• Synonyms: 1-Boc-4-Chloro-3-hydroxymethylindole; 4-Chloro-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester; 4-Chloro-3-hydroxymethylindole, N-BOC protected 98%

Database IDs

• CAS Number: 914349-01-2
• MDL Number: MFCD05864706
• PubChem SID: 162032057
• PubChem CID: 40428528

CALCULATED PROPERTIES

• Acid pKa: 14.897382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9017627
• LogD (pH = 7.4): 2.9017625
• Log P: 2.9017627
• Molar Refractivity: 73.4647 cm^3
• Polarizability: 29.818558 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%