2-chloro-5-fluoropyrimidin-4-amine

• ChemBase ID: 64305
• Molecular Formular: C4H3ClFN3
• Molecular Mass: 147.5381232
• Monoisotopic Mass: 146.99995301
• SMILES: n1c(c(cnc1Cl)F)N
• Canonical SMILES: Clc1ncc(c(n1)N)F
• InChI: InChI=1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)
• InChIKey: SLQAJWTZUXJPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-fluoropyrimidin-4-amine
• Synonyms: 2-chloro-5-fluoropyrimidin-4-amine; 4-Amino-2-chloro-5-fluoropyrimidine; 2-Chloro-5-fluoropyrimidin-4-amine; 4-Amino-2-chloro-5-fluoropyrimidine

Database IDs

• CAS Number: 155-10-2
• MDL Number: MFCD00057344
• PubChem SID: 162030044; 24891340
• PubChem CID: 254372

CALCULATED PROPERTIES

• Acid pKa: 16.924736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8665021
• LogD (pH = 7.4): 0.8665191
• Log P: 0.86651933
• Molar Refractivity: 33.4512 cm^3
• Polarizability: 11.575769 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%