tert-butyl N-{5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate

• ChemBase ID: 65678
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: c1(c(nc2c(c1)cc[nH]2)NC(=O)OC(C)(C)C)Cl
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C12H14ClN3O2/c1-12(2,3)18-11(17)16-10-8(13)6-7-4-5-14-9(7)15-10/h4-6H,1-3H3,(H2,14,15,16,17)
• InChIKey: MESCCEJMHUSKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}carbamate
• Synonyms: tert-Butyl (5-chloro-1H-pyrrolo-[2,3-b]pyridin-6-yl)carbamate; tert-Butyl (5-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl)carbamate

Database IDs

• MDL Number: MFCD20487089
• PubChem SID: 162031417
• PubChem CID: 71299154

CALCULATED PROPERTIES

• Acid pKa: 12.582483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.331234
• LogD (pH = 7.4): 3.3312578
• Log P: 3.3312607
• Molar Refractivity: 70.3507 cm^3
• Polarizability: 26.98941 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false