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CAS 59469-29-3

CAS 59469-29-3

Chemistry, 1 End Use API, 1 Related Intermediates

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CAS 59469-29-3

Also known as: 59469-29-3, (z)-but-2-enedioic acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine, Dtxsid601009883, 1h-1,4-benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2z)-2-butenedioate (1:2)

Molecular Formula

C₂₄H₂₃ClFN₃O₈

Molecular Weight

535.9 g/mol

InChI Key

LYSTWDNEOGELCU-SPIKMXEPSA-N

1 2D Structure

CAS 59469-29-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methanamine

2.1.2 InChI

InChI=1S/C16H15ClFN3.2C4H4O4/c17-10-5-6-15-13(7-10)16(20-9-11(8-19)21-15)12-3-1-2-4-14(12)18;2*5-3(6)1-2-4(7)8/h1-7,11,21H,8-9,19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

2.1.3 InChI Key

LYSTWDNEOGELCU-SPIKMXEPSA-N

2.1.4 Canonical SMILES

C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CN.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

C1N=C(C2=C(NC1CN)C=CC(=C2)Cl)C3=CC=CC=C3F.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 59469-29-3

2. (z)-but-2-enedioic Acid;[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1h-1,4-benzodiazepin-2-yl]methanamine

3. Dtxsid601009883

4. 1h-1,4-benzodiazepine-2-methanamine, 7-chloro-5-(2-fluorophenyl)-2,3-dihydro-, (2z)-2-butenedioate (1:2)

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₃ClFN₃O₈
Molecular Weight	535.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	535.1157706 g/mol
Monoisotopic Mass	535.1157706 g/mol
Topological Polar Surface Area	200 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	509
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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CAS Number

59469-29-3

End Use API

Midazolam

About the Company

Stellence Pharmscience Private Limited is a company keenly involved in the business of manufacturing Acti...

Stellence Pharmscience Private Limited is a company keenly involved in the business of manufacturing Active Pharmaceuticals Ingredients (API), High End Intermediates (HEIN) and Contrast Media Products (CMP). In its aspiration to locate a suitable manufacturing location in Bangalore, the company identified and acquired Karnataka Chemsyn Limited (KCL), which was under rehabilitation with the Bureau of Industrial Finance and Reconstruction (BIFR), Govt. of India. With infusion of capital into the company, it has now been rehabilitated and restructured and is a vibrant manufacturing facility located at Jigani, in South Bangalore.

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