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1-Propanol,2-[(diethylamino)methyl]-2-methyl-, 1-(4-aminobenzoate)(CAS No. 94-15-5)

1-Propanol,2-[(diethylamino)methyl]-2-methyl-, 1-(4-aminobenzoate) C16H26N2O2 (cas 94-15-5) Molecular Structure

94-15-5 Structure

Identification and Related Records

【Name】
1-Propanol,2-[(diethylamino)methyl]-2-methyl-, 1-(4-aminobenzoate)
【CAS Registry number】
94-15-5
【Synonyms】
1-Propanol,3-(diethylamino)-2,2-dimethyl-, 4-aminobenzoate (ester) (9CI)
1-Propanol, 3-(diethylamino)-2,2-dimethyl-,p-amino benzoate (6CI,7CI)
1-Propanol, 3-(diethylamino)-2,2-dimethyl-,p-aminobenzoate (ester) (8CI)
Dimethocaine
Larocaine
NSC 68927
【Molecular Formula】
C16H26N2O2 (Products with the same molecular formula)
【Molecular Weight】
278.44
【Inchi】
InChI=1/C16H26N2O2.ClH/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13;/h7-10H,5-6,11-12,17H2,1-4H3;1H
【InChIKey】
OWQIUQKMMPDHQQ-UHFFFAOYSA-N
【Canonical SMILES】
CCN(CC)CC(C)(C)COC(=O)C1=CC=C(C=C1)N
【MOL File】
94-15-5.mol

Chemical and Physical Properties

【Density】
1.258 g/cm3
【Boiling Point】
403.5 °C at 760 mmHg
【Refractive Index】
1.529
【Flash Point】
197.8 °C
【Computed Properties】
Molecular Weight:278.38984 [g/mol]
Molecular Formula:C16H26N2O2
XLogP3-AA:3.1
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:8
Tautomer Count:3
Exact Mass:278.199428
MonoIsotopic Mass:278.199428
Topological Polar Surface Area:55.6
Heavy Atom Count:20
Formal Charge:0
Complexity:293
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:50

Safety and Handling

【Safety】

Poison by subcutaneous, intravenous, and parenteral routes. When heated to decomposition it emits toxic fumes of NOx.

【Specification】

?Dimethocaine , its cas register number is 94-15-5. It?also known as larocaine, (3-Diethylamino-2,2-dimethyl)propyl 4-aminobenzoat ;1-Propanol, 3-(diethylamino)-2,2-dimethyl-, p-aminobenzoate ; and 4-Aminobenzoesaeure-3-diethylamino-2,2-dimethylproplylester .

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