[email protected]
CAS 1002752-54-6 (S)-3-(3-broMophenyl)-4-(4-chlorophenyl)butan-2-one molecular structure lightbox
CAS RN: 1002752-54-6

(S)-3-(3-broMophenyl)-4-(4-chlorophenyl)butan-2-one

  • Product code: SSC-000718
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1002752-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1002752-54-6 / (3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one

3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one | DTXSID30467066 | RefChem:274105

Standard CAS: 1002752-54-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1002752-54-6
Multi CAS
Yes
Molecular Formula
C16H14BrClO
Molecular Weight
337.640000
Exact Mass
335.991660
SMILES
CC(=O)[C@@H](CC1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Br
InChI
InChI=1S/C16H14BrClO/c1-11(19)16(13-3-2-4-14(17)10-13)9-12-5-7-15(18)8-6-12/h2-8,10,16H,9H2,1H3/t16-/m1/s1
InChIKey
UXWQKWNHXQZIND-MRXNPFEDSA-N
Synonyms
3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-one DTXSID30467066 RefChem:274105 DTXCID90417885 2-Butanone,3-(3-bromophenyl)-4-(4-chlorophenyl)-

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
82.72
TPSA
17.07

LogP / Solubility

WLOGP
5.02
MLOGP
4.43
XLogP3
4.9
Consensus LogP
4.78
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us