[2,2-bis(propan-2-yl)-1,3-dioxolan-4-yl]methanol

• ChemBase ID: 130300
• Molecular Formular: C10H20O3
• Molecular Mass: 188.264
• Monoisotopic Mass: 188.1412445
• SMILES: CC(C)C1(OCC(O1)CO)C(C)C
• Canonical SMILES: OCC1COC(O1)(C(C)C)C(C)C
• InChI: InChI=1S/C10H20O3/c1-7(2)10(8(3)4)12-6-9(5-11)13-10/h7-9,11H,5-6H2,1-4H3
• InChIKey: HHFOOWPWAXNJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,2-bis(propan-2-yl)-1,3-dioxolan-4-yl]methanol
• IUPAC Traditional name: promoxolane
• Synonyms: Promoxolane

Database IDs

• CAS Number: 470-43-9
• PubChem SID: 162224579
• PubChem CID: 10105
• Unique Ingredient Identifier: JHI9RRY52E
• Wikipedia Title: Promoxolane

CALCULATED PROPERTIES

• Acid pKa: 14.59645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.095804
• LogD (pH = 7.4): 2.095804
• Log P: 2.095804
• Molar Refractivity: 50.4935 cm^3
• Polarizability: 20.434711 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: oral