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CHEMISTRY

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Chemistry

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Also known as: 1329611-74-6, 4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride

Molecular Formula

C₆H₁₃Cl₂N

Molecular Weight

174.10 g/mol

InChI Key

QDOJNWFOCOWAPO-HGFPCDIYSA-N

CAS 1329611-74-6

1 2D Structure

CAS 1329611-74-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride

2.1.2 InChI

InChI=1S/C6H12ClN.ClH/c1-8-4-2-6(7)3-5-8;/h6H,2-5H2,1H3;1H/i4D2,5D2;

2.1.3 InChI Key

QDOJNWFOCOWAPO-HGFPCDIYSA-N

2.1.4 Canonical SMILES

CN1CCC(CC1)Cl.Cl

2.1.5 Isomeric SMILES

[2H]C1(CC(CC(N1C)([2H])[2H])Cl)[2H].Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1329611-74-6

2. 4-chloro-2,2,6,6-tetradeuterio-1-methylpiperidine;hydrochloride

2.3 Create Date

2013-05-17

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₃Cl₂N
Molecular Weight	174.10 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	173.0676118 g/mol
Monoisotopic Mass	173.0676118 g/mol
Topological Polar Surface Area	3.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	66.9
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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