cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol

• ChemBase ID: 155412
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: COc1ccc(cc1)C(c1cncnc1)(C1CC1)O
• Canonical SMILES: COc1ccc(cc1)C(c1cncnc1)(C1CC1)O
• InChI: InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
• InChIKey: HUTDUHSNJYTCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol
• IUPAC Traditional name: ancymidol
• Synonyms: α-Cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinemethanol; Ancymidol

Database IDs

• CAS Number: 12771-68-5
• EC Number: 235-814-7
• MDL Number: MFCD00072501
• PubChem SID: 24891450; 162249550
• PubChem CID: 25572

CALCULATED PROPERTIES

• Acid pKa: 12.836213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.474565
• LogD (pH = 7.4): 1.4745792
• Log P: 1.474581
• Molar Refractivity: 72.3168 cm^3
• Polarizability: 27.892761 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UV9280000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Suitability: plant cell culture tested
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C15H16N2O2

DETAILS

Sigma Aldrich - A9431

Biochem/physiol Actions
Ancymidol is a pyrimidine-class plant cell endocrine disruptor plant growth regulator that interferes with gibberellin and cellulose biosynthesis.