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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 652969-01-2, 3,5-pyridinedicarboxylic acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester, (1s,4r)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate (1:1), 0v8dby3260, Unii-0v8dby3260, Amlodipine camsilate, Schembl537012

Molecular Formula

C₃₀H₄₁ClN₂O₉S

Molecular Weight

641.2 g/mol

InChI Key

UXKMFEPPKJZDAR-STOWLHSFSA-N

FDA UNII

0V8DBY3260

1 2D Structure

Amlodipine Camsylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2.1.2 InChI

InChI=1S/C20H25ClN2O5.C10H16O4S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h5-8,17,23H,4,9-11,22H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1

2.1.3 InChI Key

UXKMFEPPKJZDAR-STOWLHSFSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C

2.1.5 Isomeric SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C

2.2 Other Identifiers

2.2.1 UNII

0V8DBY3260

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 652969-01-2

2. 3,5-pyridinedicarboxylic Acid, 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl Ester, (1s,4r)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptane-1-methanesulfonate (1:1)

3. 0v8dby3260

4. Unii-0v8dby3260

5. Amlodipine Camsilate

6. Schembl537012

7. Amlodipine Camsilate [who-dd]

8. Q27237294

9. [(1s,4r)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic Acid;3-o-ethyl 5-o-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₁ClN₂O₉S
Molecular Weight	641.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	640.2221298 g/mol
Monoisotopic Mass	640.2221298 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2