1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-amine hydrochloride

• ChemBase ID: 298434
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: CC(N)C12C[C@H]3C[C@@H](C1)C[C@H](C2)C3.Cl
• Canonical SMILES: CC(C12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)N.Cl
• InChI: InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H/t8?,9-,10+,11-,12?
• InChIKey: OZBDFBJXRJWNAV-LHRDWUBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[(3R,5S,7s)-adamantan-1-yl]ethanamine hydrochloride
• Synonyms: Rimantadine hydrochloride; 1-(1-Adamantyl)ethylamine hydrochloride; 1-(1-金刚烷基)乙基胺盐酸盐

Database IDs

• CAS Number: 1501-84-4
• MDL Number: MFCD00072023
• Merck Index: 148224
• PubChem SID: 180683965
• PubChem CID: 15165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8055685
• LogD (pH = 7.4): -0.34652156
• Log P: 2.2170057
• Molar Refractivity: 54.5221 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 375°C

Safety Information

• RTECS: AU4717000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 99%