(1R,2S,3R,4S)-3-amino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 814065
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: [C@]12(C([C@@H]([C@H]([C@H]1O)N)CC2)(C)C)C
• Canonical SMILES: N[C@H]1[C@@H](O)[C@]2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H19NO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,12H,4-5,11H2,1-3H3/t6-,7-,8-,10+/m1/s1
• InChIKey: MDENRACGWNSYCU-DQUBFYRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S)-3-amino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1R,2S,3R,4S)-3-amino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (1R,2S,3R,4S)-3-amino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

CALCULATED PROPERTIES

• Acid pKa: 14.133066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1294656
• LogD (pH = 7.4): -1.5084149
• Log P: 0.8856262
• Molar Refractivity: 48.2563 cm^3
• Polarizability: 19.837076 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%