5-fluoroquinazoline-2,4-diamine

• ChemBase ID: 8772
• Molecular Formular: C8H7FN4
• Molecular Mass: 178.1663832
• Monoisotopic Mass: 178.06547446
• SMILES: n1c(c2c(nc1N)cccc2F)N
• Canonical SMILES: Nc1nc2cccc(c2c(n1)N)F
• InChI: InChI=1S/C8H7FN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13)
• InChIKey: ZFIDHZVBIBPRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoroquinazoline-2,4-diamine
• IUPAC Traditional name: 5-fluoroquinazoline-2,4-diamine
• Synonyms: 5-Fluoro-2,4-quinazolinediamine; 2,4-Diamino-5-fluoroquinazoline; 5-Fluoroquinazoline-2,4-diamine; 2,4-Diamino-5-fluoroquinazoline; 5-Fluoro-2,4-diaMinoquinazoline; 2,4-二氨基-5-氟喹唑啉

Database IDs

• CAS Number: 119584-70-2; 915402-30-1
• MDL Number: MFCD00221785
• Beilstein Number: 3590571
• PubChem SID: 160972079
• PubChem CID: 456246

CALCULATED PROPERTIES

• Acid pKa: 16.25905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.003193112
• LogD (pH = 7.4): 1.0941243
• Log P: 1.1831561
• Molar Refractivity: 48.6772 cm^3
• Polarizability: 17.98182 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248°C; 245-248°C; 248 - 250 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: VA1367730
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 97%