(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

• ChemBase ID: 146113
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2N
• Canonical SMILES: N[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8+,10+/m1/s1
• InChIKey: MDFWXZBEVCOVIO-WEDXCCLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
• IUPAC Traditional name: (1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
• Synonyms: (+)-Bornanamine; endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-amine; (R)-(+)-Bornylamine; (+)-降冰片胺; 内型-(1R)-1,7,7-三甲基二环[2.2.1]庚-2-胺; (R)-(+)-莰胺

Database IDs

• CAS Number: 32511-34-5
• EC Number: 251-076-9
• MDL Number: MFCD00042691
• Beilstein Number: 2801831
• PubChem SID: 24849605; 162240312; 24862125
• PubChem CID: 6553267

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.140725
• LogD (pH = 7.4): -0.70140266
• Log P: 1.8825761
• Molar Refractivity: 46.9718 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-163 °C(lit.)
• Optical Rotation: [α]20/D +44°, c = 0.5 in ethanol; [α]20/D +46±2°, c = 0.5% in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H19N

DETAILS

Sigma Aldrich - 359939

Packaging
100, 500 mg in glass bottle