[2H3]-(+)-Norpseudoephedrine Hydrochloride

Synopsis, Chemistry

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[2H3]-(+)-Norpseudoephedrine Hydrochloride

Also known as:

Molecular Formula

C₉H₁₄ClNO

Molecular Weight

190.68 g/mol

InChI Key

DYWNLSQWJMTVGJ-CTASQPIASA-N

1 2D Structure

[2H3]-(+)-Norpseudoephedrine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S)-2-amino-3,3,3-trideuterio-1-phenylpropan-1-ol;hydrochloride

2.1.2 InChI

InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9+;/m0./s1/i1D3;

2.1.3 InChI Key

DYWNLSQWJMTVGJ-CTASQPIASA-N

2.1.4 Canonical SMILES

CC(C(C1=CC=CC=C1)O)N.Cl

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])[C@@H]([C@H](C1=CC=CC=C1)O)N.Cl

2.2 Create Date

2014-08-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₄ClNO
Molecular Weight	190.68 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	190.0952220 g/mol
Monoisotopic Mass	190.0952220 g/mol
Topological Polar Surface Area	46.2 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	110
Isotope Atom Count	3
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2