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

• ChemBase ID: 63192
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: [C@@H]12CC[C@@H](C[C@@H](N)C1)N2C
• Canonical SMILES: N[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C8H16N2/c1-10-7-2-3-8(10)5-6(9)4-7/h6-8H,2-5,9H2,1H3/t6-,7+,8-
• InChIKey: HJGMRAKQWLKWMH-RNLVFQAGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87571-88-8
• MDL Number: MFCD00215843
• PubChem SID: 162028931
• PubChem CID: 736442

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

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%