4-ethynyl-2-methyl-decahydroquinolin-4-ol

• ChemBase ID: 12954
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: C1CCC2C(C1)C(CC(N2)C)(C#C)O
• Canonical SMILES: C#CC1(O)CC(C)NC2C1CCCC2
• InChI: InChI=1S/C12H19NO/c1-3-12(14)8-9(2)13-11-7-5-4-6-10(11)12/h1,9-11,13-14H,4-8H2,2H3
• InChIKey: CGXPLMNBJQMOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-2-methyl-decahydroquinolin-4-ol
• IUPAC Traditional name: 4-ethynyl-2-methyl-octahydro-1H-quinolin-4-ol
• Synonyms: 4-Ethynyl-2-methyl-decahydro-quinolin-4-ol

Database IDs

• CAS Number: 59693-01-5
• MDL Number: MFCD02648505
• PubChem SID: 160976261
• PubChem CID: 601253

CALCULATED PROPERTIES

• Acid pKa: 12.988714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1285772
• LogD (pH = 7.4): -1.4638664
• Log P: 1.0928717
• Molar Refractivity: 56.4643 cm^3
• Polarizability: 22.42408 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false