(1s,3r,5R,7S)-3-aminoadamantan-1-ol

• ChemBase ID: 150075
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)O)N
• Canonical SMILES: N[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)O
• InChI: InChI=1S/C10H17NO/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2/t7-,8+,9+,10-
• InChIKey: DWPIPTNBOVJYAD-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3r,5R,7S)-3-aminoadamantan-1-ol
• IUPAC Traditional name: (1s,3r,5R,7S)-3-aminoadamantan-1-ol
• Synonyms: 3-Amino-1-adamantanol; 3-氨基-1-金刚烷醇

Database IDs

• CAS Number: 702-82-9
• MDL Number: MFCD01821204
• PubChem SID: 24874361; 162244237
• PubChem CID: 796820

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.705673
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9483817
• LogD (pH = 7.4): -2.6029768
• Log P: 0.07794632
• Molar Refractivity: 47.1741 cm^3
• Polarizability: 19.106407 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 265 °C (dec.)(lit.)
• Flash Point: 110 °C; 230 °F

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H17NO

DETAILS

Sigma Aldrich - 523690

Application
Employed in the synthesis of inhibitors with antihyperglycemic properties.1
Packaging
1, 5 g in glass bottle