methyl 3-(pyridin-4-yl)prop-2-enoate hydrochloride

• ChemBase ID: 239965
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=C\c1ccncc1)/C(=O)OC.Cl
• Canonical SMILES: COC(=O)/C=C/c1ccncc1.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c1-12-9(11)3-2-8-4-6-10-7-5-8;/h2-7H,1H3;1H
• InChIKey: SBTBVZPAEOOTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyridin-4-yl)prop-2-enoate hydrochloride
• IUPAC Traditional name: methyl 3-(pyridin-4-yl)prop-2-enoate hydrochloride
• Synonyms: methyl 3-(pyridin-4-yl)prop-2-enoate hydrochloride

Database IDs

• MDL Number: MFCD22378778
• PubChem SID: 164295875
• PubChem CID: 71756458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1791893
• LogD (pH = 7.4): 1.295867
• Log P: 1.2976413
• Molar Refractivity: 45.6721 cm^3
• Polarizability: 17.389374 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%