5-iodopyrimidin-2-amine

• ChemBase ID: 88771
• Molecular Formular: C4H4IN3
• Molecular Mass: 220.99913
• Monoisotopic Mass: 220.94499514
• SMILES: n1c(ncc(c1)I)N
• Canonical SMILES: Ic1cnc(nc1)N
• InChI: InChI=1S/C4H4IN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
• InChIKey: HAFKCGZQRIIADX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopyrimidin-2-amine
• IUPAC Traditional name: 5-iodopyrimidin-2-amine
• Synonyms: 5-Iodopyrimidin-2-amine; 2-Amino-5-iodopyrimidine; 5-iodopyrimidin-2-amine; 5-Iodo-2-pyrimidinamine; 2-Amino-5-iodopyrimidine; 2-氨基-5-碘嘧啶

Database IDs

• CAS Number: 1445-39-2
• EC Number: 000-000-0
• MDL Number: MFCD01075666
• PubChem SID: 162075679
• PubChem CID: 241102

CALCULATED PROPERTIES

• Acid pKa: 16.479177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8279734
• LogD (pH = 7.4): 0.8285329
• Log P: 0.82854
• Molar Refractivity: 40.7312 cm^3
• Polarizability: 15.082833 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C; 217-220°C; 218-223 °C; 218-223°C
• Hydrophobicity(logP): 0.845

Safety Information

• Storage Warning: Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4IN3

DETAILS

Sigma Aldrich - 691844

Packaging
5 g in glass bottle