2-chloro-3-(dimethoxymethyl)pyridine-4-carbaldehyde

• ChemBase ID: 33020
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1cnc(c(c1C=O)C(OC)OC)Cl
• Canonical SMILES: COC(c1c(C=O)ccnc1Cl)OC
• InChI: InChI=1S/C9H10ClNO3/c1-13-9(14-2)7-6(5-12)3-4-11-8(7)10/h3-5,9H,1-2H3
• InChIKey: SRUWHAJZDHAOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(dimethoxymethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-3-(dimethoxymethyl)pyridine-4-carbaldehyde
• Synonyms: 2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde; 2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde

Database IDs

• MDL Number: MFCD12026769
• PubChem SID: 160996327
• PubChem CID: 46736885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4469768
• LogD (pH = 7.4): 1.4469769
• Log P: 1.4469769
• Molar Refractivity: 53.6994 cm^3
• Polarizability: 20.257166 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10ClNO3

DETAILS

Sigma Aldrich - ADE000633

Other Notes
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