(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 136910
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: C[C@@]12C[C@@H](CC(C1)(C)C)NC2
• Canonical SMILES: CC1(C)C[C@H]2NC[C@@](C1)(C2)C
• InChI: InChI=1S/C10H19N/c1-9(2)4-8-5-10(3,6-9)7-11-8/h8,11H,4-7H2,1-3H3/t8-,10-/m1/s1
• InChIKey: FRAKHUZTNLUGPB-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: 1,3,3-Trimethyl-6-azabicyclo[3.2.1]octane; 1,3,3-三甲基-6-氮杂双环[3.2.1]辛烷

Database IDs

• CAS Number: 53460-46-1
• EC Number: 258-569-8
• MDL Number: MFCD00066934
• PubChem SID: 162231177
• PubChem CID: 1268041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2227924
• LogD (pH = 7.4): -1.1575406
• Log P: 2.0183303
• Molar Refractivity: 47.2684 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 167 °F; 75 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H19N