methyl 3-{7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl}prop-2-enoate

• ChemBase ID: 50643
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(nc(c2c(c1)cc[nH]2)Cl)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cc2cc[nH]c2c(n1)Cl
• InChI: InChI=1S/C11H9ClN2O2/c1-16-9(15)3-2-8-6-7-4-5-13-10(7)11(12)14-8/h2-6,13H,1H3/b3-2+
• InChIKey: SXIDAOSLDRZLPL-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl}prop-2-enoate
• IUPAC Traditional name: methyl 3-{7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl}prop-2-enoate; methyl (2E)-3-{7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl}prop-2-enoate
• Synonyms: (E)-Methyl 3-(7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl)acrylate; (E)-Methyl 3-(7-chloro-1H-pyrrolo[2,3-c]pyridin-5-yl)acrylate

Database IDs

• CAS Number: 1198098-49-5
• MDL Number: MFCD13176654
• PubChem SID: 162055406
• PubChem CID: 46318189

CALCULATED PROPERTIES

• Acid pKa: 13.784116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4542742
• LogD (pH = 7.4): 2.4542859
• Log P: 2.454286
• Molar Refractivity: 62.1776 cm^3
• Polarizability: 24.548117 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H9ClN2O2

DETAILS

Sigma Aldrich - ADE001041

Other Notes
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