(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 3654
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CN1[C@H]2CC[C@@H]1C[C@H](O)C2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+
• InChIKey: CYHOMWAPJJPNMW-JIGDXULJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: tropanol; pseudotropine
• Synonyms: Pseudotropine; Tropine; 2,3-Dihydro-3α-hydroxy-8-methylnortropidine; 3-Tropanol; N-Methyl-8-azabicyclo[3.2.1]octan-3-ol; endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol; Tropine hydrate; 托品醇; N-甲基-8-氮杂双环[3.2.1]辛-3-醇; 内-8-甲基-8-氮杂双环[3.2.1]辛-3-醇; 品托碱; 莨菪碱; 托品醇 水合物

Database IDs

• CAS Number: 180515-56-4; 135-97-7; 120-29-6
• EC Number: 204-384-2
• MDL Number: MFCD00005551
• Beilstein Number: 80188
• PubChem SID: 160967092; 24889907; 46505646
• PubChem CID: 449293

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -3.3879304
• LogD (pH = 7.4): -2.2382734
• Log P: 0.033560663
• Molar Refractivity: 40.5938 cm^3
• Polarizability: 16.15159 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.160811
• H Acceptors: 2
• H Donor: 1

ALOGPS 2.1

• Log P: 0.86
• LOG S: 0.66
• Solubility (Water): 6.45e+02 g/l

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 50-60 °C(lit.)
• Boiling Point: 233 °C(lit.)
• Density: 1.045 g/mL at 25 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥97.0% (NT); ≥98%
• Impurities: 0-3% water
• Empirical Formula (Hill Notation): C8H15NO; C8H15NO · xH2O

DETAILS

DrugBank - DB04026

Drug information: experimental

Sigma Aldrich - 93550

Packaging
10, 50 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 93550.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.