(3R,5S,7s)-N-methyladamantan-1-amine

• ChemBase ID: 143119
• Molecular Formular: C11H19N
• Molecular Mass: 165.27526
• Monoisotopic Mass: 165.15174961
• SMILES: CN[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: CN[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H19N/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10,12H,2-7H2,1H3/t8-,9+,10-,11-
• InChIKey: NZOLSRPWNVZXTK-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-N-methyladamantan-1-amine
• IUPAC Traditional name: (3R,5S,7s)-N-methyladamantan-1-amine
• Synonyms: 1-(Methylamino)adamantane; N-Methyl-1-adamantylamine; 1-(甲氨基)金刚烷; N-甲基-1-金刚烷胺

Database IDs

• CAS Number: 3717-38-2
• MDL Number: MFCD01674017
• Beilstein Number: 2348926
• PubChem SID: 162237341
• PubChem CID: 19476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3401213
• LogD (pH = 7.4): -1.1342521
• Log P: 1.898528
• Molar Refractivity: 50.3102 cm^3
• Polarizability: 20.35101 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AU4375400
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥97.0%; ≥97.0% (GC)
• Empirical Formula (Hill Notation): C11H19N

DETAILS

Sigma Aldrich - 727547

Packaging
1 g in glass bottle