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CAS 1134777-51-7 Methyl 4-(dibromomethyl)-3-fluorobenzoate molecular structure lightbox
CAS RN: 1134777-51-7

Methyl 4-(dibromomethyl)-3-fluorobenzoate

  • Product code: SSC-013593
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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
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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 1134777-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1134777-51-7 / methyl 4-(dibromomethyl)-3-fluorobenzoate

Methyl 4-(dibromomethyl)-3-fluorobenzoate | Benzoic acid, 4-(dibromomethyl)-3-fluoro-, methyl ester | MFCD27996790

Standard CAS: 1134777-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1134777-51-7
Multi CAS
No
Molecular Formula
C9H7Br2FO2
Molecular Weight
325.960000
Exact Mass
325.877630
SMILES
COC(=O)C1=CC(=C(C=C1)C(Br)Br)F
InChI
InChI=1S/C9H7Br2FO2/c1-14-9(13)5-2-3-6(8(10)11)7(12)4-5/h2-4,8H,1H3
InChIKey
JCECBVKCKBNRSS-UHFFFAOYSA-N
Synonyms
Methyl 4-(dibromomethyl)-3-fluorobenzoate Benzoic acid, 4-(dibromomethyl)-3-fluoro-, methyl ester MFCD27996790 Methyl4-(dibromomethyl)-3-fluorobenzoate SY278913

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
58.33
TPSA
26.3

LogP / Solubility

WLOGP
3.4
MLOGP
3.01
XLogP3
3.3
Consensus LogP
3.24
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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