2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile

• ChemBase ID: 16212
• Molecular Formular: C9H5IN4
• Molecular Mass: 296.06727
• Monoisotopic Mass: 295.95589418
• SMILES: c1(cnc2c(c1)cc(c(n2)N)C#N)I
• Canonical SMILES: N#Cc1cc2cc(I)cnc2nc1N
• InChI: InChI=1S/C9H5IN4/c10-7-2-5-1-6(3-11)8(12)14-9(5)13-4-7/h1-2,4H,(H2,12,13,14)
• InChIKey: VNWMKVSGRFOLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile
• Synonyms: 2-Amino-6-iodo-[1,8]naphthyridine-3-carbonitrile; 2-amino-6-iodo-1,8-naphthyridine-3-carbonitrile; 2-Amino-6-iodo-[1,8]naphthyridine-3-carbonitrile

Database IDs

• CAS Number: 578007-69-9
• MDL Number: MFCD06659020
• PubChem SID: 160979519
• PubChem CID: 17750178

CALCULATED PROPERTIES

• Acid pKa: 18.598166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7888048
• LogD (pH = 7.4): 1.7888049
• Log P: 1.7888049
• Molar Refractivity: 63.4932 cm^3
• Polarizability: 23.522562 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; 250°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H5IN4

DETAILS

Sigma Aldrich - ADE000836

Other Notes
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