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31898-11-0

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Basic Information
CAS No.: 31898-11-0
Name: 3-Bromo-1-(2-methylaminopropyl)adamantane hydrochloride
Molecular Structure:
Molecular Structure of 31898-11-0 (3-Bromo-1-(2-methylaminopropyl)adamantane hydrochloride)
Formula: C14H24 Br N . Cl H
Molecular Weight: 322.76
Synonyms: 1-Adamantaneethylamine,3-bromo-N,a-dimethyl-, hydrochloride (8CI);Tricyclo[3.3.1.13,7]decane-1-ethanamine, 3-bromo-N,a-dimethyl-, hydrochloride (9CI)
Density: g/cm3
Boiling Point: 319.3°Cat760mmHg
Flash Point: 146.9°C
Safety: Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Br−, NOx, and HCl.
PSA: 12.03000
LogP: 4.91120
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Chemistry

Empirical Formula of 2-Propylamine, 1-(3-bromo-1-adamantyl)-N-methyl-, hydrochloride (CAS NO.31898-11-0): C14H25BrClN
Molecular Weight: 322.712 g/mol
Flash Point: 146.9 °C
Enthalpy of Vaporization: 56.09 kJ/mol
Boiling Point: 319.3 °C at 760 mmHg
Vapour Pressure: 0.000341 mmHg at 25 °C
Structure of 2-Propylamine, 1-(3-bromo-1-adamantyl)-N-methyl-, hydrochloride (CAS NO.31898-11-0):
                         
IUPAC Name: 1-(3-Bromo-1-adamantyl)-N-methylpropan-2-amine hydrochloride
Canonical SMILES: CC(CC12CC3CC(C1)CC(C3)(C2)Br)NC.Cl
InChI: InChI=1S/C14H24BrN.ClH/c1-10(16-2)4-13-5-11-3-12(6-13)8-14(15,7-11)9-13;/h10-12,16H,3-9H2,1-2H3;1H
InChIKey: IBLIMURONGSVLV-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-mus LD50:400 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 17 (1974),602.
2.    

ipr-mus LD50:150 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 17 (1974),602.

Safety Profile

Poison by ingestion and intraperitoneal routes. When heated to decomposition 2-Propylamine, 1-(3-bromo-1-adamantyl)-N-methyl-, hydrochloride (CAS NO.31898-11-0) emits very toxic fumes of Br−, NOx, and HCl.

Specification

 2-Propylamine, 1-(3-bromo-1-adamantyl)-N-methyl-, hydrochloride , its cas register number is 13551-92-3. It also can be called Adamantane, 3-bromo-1-(2-methylaminopropyl)-, hydrochloride .