(3R,5S,7s)-adamantan-1-ylmethanamine

• ChemBase ID: 149989
• Molecular Formular: C11H19N
• Molecular Mass: 165.27526
• Monoisotopic Mass: 165.15174961
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)CN
• Canonical SMILES: NC[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H19N/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7,12H2/t8-,9+,10-,11-
• InChIKey: XSOHXMFFSKTSIT-BIBSGERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantan-1-ylmethanamine
• IUPAC Traditional name: (3R,5S,7s)-adamantan-1-ylmethanamine
• Synonyms: 1-(Aminomethyl)adamantane; 1-Adamantanemethylamine; 1-氨甲基金刚烷; 1-金刚烷甲胺

Database IDs

• CAS Number: 17768-41-1
• EC Number: 241-752-1
• MDL Number: MFCD00074750
• PubChem SID: 24850865; 162244151
• PubChem CID: 86625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2145945
• LogD (pH = 7.4): -0.5923538
• Log P: 1.8004308
• Molar Refractivity: 50.1033 cm^3
• Polarizability: 20.35101 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85 °C/0.3 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.933 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5137(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2735 8/PG 2

Pharmacology Properties

• Gene Information: human ... GRIN2A(2903)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H19N

DETAILS

Sigma Aldrich - 180378

Packaging
1 g in glass bottle