{1,7-dimethyl-2,6-dioxa-10-azatricyclo[5.2.1.04,10]decan-4-yl}methanol

• ChemBase ID: 114638
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N12C3(COC2(CCC1(OC3)C)C)CO
• Canonical SMILES: OCC12COC3(N2C(OC1)(C)CC3)C
• InChI: InChI=1S/C10H17NO3/c1-8-3-4-9(2)11(8)10(5-12,6-13-8)7-14-9/h12H,3-7H2,1-2H3
• InChIKey: WOKUYHJTKOEMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,7-dimethyl-2,6-dioxa-10-azatricyclo[5.2.1.0^4,^1^0]decan-4-yl}methanol
• IUPAC Traditional name: {1,7-dimethyl-2,6-dioxa-10-azatricyclo[5.2.1.0^4,^1^0]decan-4-yl}methanol
• Synonyms: (4a,6a-Dimethyl-tetrahydro-1,4-dioxa-6b-aza-cyclopenta[cd]pentalen-2a-yl)- methanol; (4a,6a-dimethylhexahydro-2H-1,4-dioxa-2a1-azacyclopenta[cd]pentalen-2a-yl)methanol

Database IDs

• CAS Number: 60204-53-7
• MDL Number: MFCD00054537
• PubChem SID: 162099569
• PubChem CID: 322513

CALCULATED PROPERTIES

• Acid pKa: 14.617823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13461147
• LogD (pH = 7.4): 0.14277337
• Log P: 0.14287846
• Molar Refractivity: 51.2698 cm^3
• Polarizability: 20.528624 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.337

Product Information

• Purity: 95+%