adamantane

• ChemBase ID: 3285
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1C2CC3CC1CC(C2)C3
• Canonical SMILES: C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
• InChIKey: ORILYTVJVMAKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane
• IUPAC Traditional name: tricyclo[3.3.1.1]decane
• Synonyms: Adamantane; Tricyclo[3.3.1.1^3,7]decane; Adamantane; 金刚烷

Database IDs

• CAS Number: 281-23-2
• EC Number: 206-001-4
• MDL Number: MFCD00074719
• Beilstein Number: 1901173
• Merck Index: 14149
• PubChem SID: 160966727; 46507181
• PubChem CID: 9238
• CHEBI ID: 40519
• CHEMBL: 1614830
• Chemspider ID: 8883
• Wikipedia Title: Adamantane

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8880365
• LogD (pH = 7.4): 2.8880365
• Log P: 2.8880365
• Molar Refractivity: 42.196 cm^3
• Polarizability: 16.98449 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.22
• LOG S: -4.44
• Solubility (Water): 4.91e-03 g/l

PROPERTIES

Physical Property

• Solubility: Poorly soluble in water; Soluble in hydrocarbons
• Apperance: White to off-white powder
• Melting Point: 205-212°C; 209-212°C; 266-268°C(sealed tube); 270 °C (543 K)
• Boiling Point: Sublimes
• Density: 1.070; 1.08 g/cm^3 (20 °C), solid
• Refractive Index: 1.568

Safety Information

• Storage Warning: Irritant
• RTECS: YK0493000
• Safety Statements: 24/25/28/37/45
• TSCA Listed: 是
• Main Hazard: Flammable

Product Information

• Purity: 95+%; 98%

DETAILS

DrugBank - DB03627

• Drug Groups: experimental
• Description: A tricyclo bridged hydrocarbon. [PubChem]