1-hexyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 9780
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: C(n1c(=O)n(C)c2ncn(C)c2c1=O)CCCCC
• Canonical SMILES: CCCCCCn1c(=O)c2n(C)cnc2n(c1=O)C
• InChI: InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
• InChIKey: MRWQRJMESRRJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: pentifylline
• Synonyms: 1-n-Hexyltheobromine; 1-Hexyl-3,7-dimethylxanthine; Pentifylline; 1-n-Hexyltheobromine; 1-Hexyltheobromine; PENTIFYLLINE; 1-正-己基可可碱

Database IDs

• CAS Number: 1028-33-7
• EC Number: 213-842-0
• MDL Number: MFCD00041424
• Beilstein Number: 270632
• Merck Index: 147127
• PubChem SID: 160973087
• PubChem CID: 70569

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6673906
• LogD (pH = 7.4): 1.6673907
• Log P: 1.6673907
• Molar Refractivity: 72.9068 cm^3
• Polarizability: 26.993443 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-81°C; 82-83°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT-HARMFUL
• RTECS: UO8450000
• European Hazard Symbols: X; Harmful (Xn)
• Risk Statements: 22; R:22
• Safety Statements: 36; S:46
• TSCA Listed: true; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 98%; 98+%

DETAILS

MP Biomedicals - 02156104

Crystalline