Clomiphene citrate

CAS

50-41-9

Catalog Number

ACM50419

Category

Steroidal Compounds

Molecular Weight

598.08

Molecular Formula

C₃₂H₃₆ClNO₈

MSDS COA Spec Sheet

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Specification

Synonyms

Clomiphene (citrate); clomiphen citrate; Clomifene citrate; fertyl; mrl41; omifin; CLOMID; dyneric; mer41; clomivid; genozym; 2-(4-[2-Chloro-1,2-diphenylethenyl]phenoxy)-N,N-diethylethanamine,Clomiphene citrate salt; CLOMPHID; 2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine citrate; fertivet; Clomiphene citrate salt;

IUPAC Name

2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylicacid

Canonical SMILES

CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI Key

PYTMYKVIJXPNBD-OQKDUQJOSA-N

Boiling Point

509ºC at 760 mmHg

Melting Point

116.5-118ºC

Flash Point

261.6ºC

Appearance

white crystalline powder

EC Number

200-035-3

Exact Mass

597.21300

Hazard Statements

T:Toxic;

Safety Description

S53-S36/37-S45

WGK Germany

What is the molecular formula of Clomiphene citrate according to the reference?

The molecular formula of Clomiphene citrate is C32H36ClNO8.

What is the molecular weight of Clomiphene citrate?

The molecular weight of Clomiphene citrate is 598.1 g/mol.

What are the synonyms for Clomiphene citrate mentioned in the reference?

The synonyms for Clomiphene citrate are Clomifene citrate, CLOMIPHENE CITRATE, Zuclomiphene citrate, and cis-Clomiphene citrate.

What is Zuclomiphene Citrate's activity evaluated for according to the NCI04 description in the reference?

Zuclomiphene Citrate's activity is evaluated for antineoplastic activity against breast cancer.

What is Zuclomiphene Citrate's chemical structure described as in the reference?

Zuclomiphene Citrate is described as a cis isomer of clomiphene, which exhibits weak estrogen agonist activity.

What are the InChI and InChIKey for Clomiphene citrate found in the reference?

The InChI for Clomiphene citrate is InChI=1S/C26H28ClNO.C6H8O7 and the InChIKey is PYTMYKVIJXPNBD-OQKDUQJOSA-N.

What is the canonical SMILES for Clomiphene citrate?

The canonical SMILES for Clomiphene citrate is CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.

What are the other identifiers for Clomiphene citrate mentioned in the reference?

Other identifiers for Clomiphene citrate include CAS numbers 7619-53-6 and 50-41-9, and ChEMBL ID CHEMBL1213137.

What are the computed properties of Clomiphene citrate mentioned in the reference?

The computed properties of Clomiphene citrate include a hydrogen bond donor count of 4, a hydrogen bond acceptor count of 9, and a rotatable bond count of 14.

What is the topological polar surface area value for Clomiphene citrate according to the reference?

The topological polar surface area value for Clomiphene citrate is 145Å².