2-amino-5-iodopyridine-3-carbaldehyde

• ChemBase ID: 16274
• Molecular Formular: C6H5IN2O
• Molecular Mass: 248.02117
• Monoisotopic Mass: 247.94466079
• SMILES: c1c(cc(c(n1)N)C=O)I
• Canonical SMILES: O=Cc1cc(I)cnc1N
• InChI: InChI=1S/C6H5IN2O/c7-5-1-4(3-10)6(8)9-2-5/h1-3H,(H2,8,9)
• InChIKey: DSXSLRYMXWHNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodopyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-5-iodopyridine-3-carbaldehyde
• Synonyms: 2-Amino-5-iodo-pyridine-3-carbaldehyde; 2-amino-5-iodopyridine-3-carbaldehyde; 2-Amino-5-iodonicotinaldehyde; 2-Amino-5-iodopyridine-3-carboxaldehyde; 2-Amino-5-iodo-pyridine-3-carbaldehyde; 2-AMINO-5-IODOPYRIDINE-3-CARBOXALDEHYDE; 2-氨基-5-碘吡啶-3-甲醛

Database IDs

• CAS Number: 578007-67-7
• MDL Number: MFCD05663523
• PubChem SID: 160979581
• PubChem CID: 17750177

CALCULATED PROPERTIES

• Acid pKa: 19.950108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7989072
• LogD (pH = 7.4): 1.8123771
• Log P: 1.8125517
• Molar Refractivity: 48.8615 cm^3
• Polarizability: 17.81818 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164.8-166.6°C; 173 - 175 °C

Safety Information

• Storage Warning: Air & Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H5IN2O

DETAILS

Sigma Aldrich - ADE000277

Other Notes
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