N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine

• ChemBase ID: 136638
• Molecular Formular: C9H11ClN2O3
• Molecular Mass: 230.64824
• Monoisotopic Mass: 230.0458199
• SMILES: COC(c1c(ccnc1Cl)/C=N/O)OC
• Canonical SMILES: O/N=C/c1ccnc(c1C(OC)OC)Cl
• InChI: InChI=1S/C9H11ClN2O3/c1-14-9(15-2)7-6(5-12-13)3-4-11-8(7)10/h3-5,9,13H,1-2H3
• InChIKey: JTNFUKQAQOCFIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine; (E)-N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine; (E)-N-{[2-chloro-3-(dimethoxymethyl)pyridin-4-yl]methylidene}hydroxylamine
• Synonyms: (E)-2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde oxime; (E)-2-Chloro-3-(dimethoxymethyl)isonicotinaldehyde oxime

Database IDs

• MDL Number: MFCD12922748
• PubChem SID: 162230908
• PubChem CID: 46737835

CALCULATED PROPERTIES

• Acid pKa: 8.862243
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4562443
• LogD (pH = 7.4): 1.4417899
• Log P: 1.4564567
• Molar Refractivity: 57.5211 cm^3
• Polarizability: 21.622124 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11ClN2O3

DETAILS

Sigma Aldrich - ADE000634

Other Notes
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