3-(2-amino-5-iodopyridin-3-yl)propan-1-ol

• ChemBase ID: 51603
• Molecular Formular: C8H11IN2O
• Molecular Mass: 278.09021
• Monoisotopic Mass: 277.99161098
• SMILES: c1(cnc(c(c1)CCCO)N)I
• Canonical SMILES: Nc1ncc(cc1CCCO)I
• InChI: InChI=1S/C8H11IN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,1-3H2,(H2,10,11)
• InChIKey: YNFARIIDFMCPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-5-iodopyridin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-amino-5-iodopyridin-3-yl)propan-1-ol
• Synonyms: 3-(2-Amino-5-iodopyridin-3-yl)propan-1-ol; 3-(2-Amino-5-iodopyridin-3-yl)propan-1-ol

Database IDs

• CAS Number: 1228666-26-9
• MDL Number: MFCD15530276
• PubChem SID: 162056366
• PubChem CID: 46318126

CALCULATED PROPERTIES

• Acid pKa: 15.963224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1320343
• LogD (pH = 7.4): 1.4107577
• Log P: 1.4159296
• Molar Refractivity: 58.4494 cm^3
• Polarizability: 21.875242 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H11IN2O

DETAILS

Sigma Aldrich - ADE000773

Other Notes
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