2-fluoro-1H-purin-6-amine

• ChemBase ID: 147618
• Molecular Formular: C5H4FN5
• Molecular Mass: 153.1171632
• Monoisotopic Mass: 153.04507337
• SMILES: c1nc2c([nH]c(nc2n1)F)N
• Canonical SMILES: Fc1nc2ncnc2c([nH]1)N
• InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
• InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1H-purin-6-amine
• IUPAC Traditional name: 2-fluoro-1H-purin-6-amine
• Synonyms: 2-Fluoro-7(9)H-purin-6-ylamine; 2-Fluoroadenine; 2-氟-6-氨基嘌呤; 2-氟腺嘌呤

Database IDs

• CAS Number: 700-49-2
• MDL Number: MFCD01632749
• PubChem SID: 162241805; 24878071
• PubChem CID: 12790

CALCULATED PROPERTIES

• Acid pKa: 1.4014002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0072584
• LogD (pH = 7.4): -1.007503
• Log P: -0.09576247
• Molar Refractivity: 37.3007 cm^3
• Polarizability: 13.148723 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• RTECS: AU6264700
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H4FN5

DETAILS

Sigma Aldrich - 535087

Packaging
1 g in glass bottle