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

• ChemBase ID: 143120
• Molecular Formular: C8H18Cl2N2
• Molecular Mass: 213.14792
• Monoisotopic Mass: 212.08470395
• SMILES: CN1[C@@H]2CC[C@H]1CC(C2)N.Cl.Cl
• Canonical SMILES: NC1C[C@@H]2CC[C@H](C1)N2C.Cl.Cl
• InChI: InChI=1S/C8H16N2.2ClH/c1-10-7-2-3-8(10)5-6(9)4-7;;/h6-8H,2-5,9H2,1H3;2*1H/t6?,7-,8+
• InChIKey: KVYQKWPZQKGICY-KTNFEBOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride
• IUPAC Traditional name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride
• Synonyms: 8-Methyl-8-azabicyclo[3.2.1]oct-3-ylamine dihydrochloride; 3-Aminotropane dihydrochloride

Database IDs

• CAS Number: 646477-45-4
• MDL Number: MFCD07366481
• Beilstein Number: 80184
• PubChem SID: 162237342
• PubChem CID: 50988360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.2339015
• LogD (pH = 7.4): -4.3132205
• Log P: -0.073321134
• Molar Refractivity: 42.2513 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥96.5% (GC); 96.5-103.5% (w/w)
• Empirical Formula (Hill Notation): C8H16N2 · 2HCl