6-iodo-2-propoxy-3-propyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 157439
• Molecular Formular: C14H17IN2O2
• Molecular Mass: 372.20145
• Monoisotopic Mass: 372.03347579
• SMILES: CCCn1c(=O)c2cc(ccc2nc1OCCC)I
• Canonical SMILES: CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I
• InChI: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
• InChIKey: FLVBXVXXXMLMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2-propoxy-3-propyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-iodo-2-propoxy-3-propylquinazolin-4-one
• Synonyms: 6-Iodo-2-propoxy-3-propyl-4(3H)quinazolinone; Proquinazid; 6-碘代-2-丙氧基-3-丙基-4(3H)喹唑啉酮; 丙氧喹啉

Database IDs

• CAS Number: 189278-12-4
• MDL Number: MFCD11616763
• PubChem SID: 162251576
• PubChem CID: 11057771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2709374
• LogD (pH = 7.4): 4.270946
• Log P: 4.270946
• Molar Refractivity: 86.0868 cm^3
• Polarizability: 31.877874 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17IN2O2

DETAILS

Sigma Aldrich - 32508

Legal Information
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