(1R,2S,9S)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

• ChemBase ID: 141508
• Molecular Formular: C12H22N2
• Molecular Mass: 194.31648
• Monoisotopic Mass: 194.17829871
• SMILES: CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1C2
• Canonical SMILES: CN1C[C@@H]2C[C@H](C1)[C@H]1N(C2)CCCC1
• InChI: InChI=1S/C12H22N2/c1-13-7-10-6-11(9-13)12-4-2-3-5-14(12)8-10/h10-12H,2-9H2,1H3/t10-,11+,12-/m0/s1
• InChIKey: JHVZGAIDVLLSEV-TUAOUCFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane
• IUPAC Traditional name: (1R,2S,9S)-11-methyl-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane
• Synonyms: '(+)-Sparteine Surrogate'; (1R,5S,11aS)-(+)-1,5-Decahydro-3-methyl-methano-2H-pyrido[1,2-a][1,5]diazocine; (1R,2S,9S)-(+)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]tridecane; (+)-鹰爪豆碱替代物; (1R,5S,11aS)-(+)-1,5-十氢-3-甲基-桥亚甲基-2H-吡啶并[1,2-a][1,5]二氮芳辛; (1R,2S,9S)-(+)-11-甲基-7,11-二氮杂三环[7.3.1.02,7]十三烷

Database IDs

• CAS Number: 475301-86-1
• MDL Number: MFCD12545998
• PubChem SID: 162235742
• PubChem CID: 11310084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.8000727
• LogD (pH = 7.4): -2.1410418
• Log P: 1.1176943
• Molar Refractivity: 60.0108 cm^3
• Polarizability: 23.718283 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D 27.5±1.5°, c = 1% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.5% (GC); 97%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C12H22N2

DETAILS

Sigma Aldrich - 690279

General description
(+)-Sparteine Surrogate
Packaging
100 mg in glass bottle