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CAS 1131614-23-7 Methyl 4-(difluoroMethoxy)-3-iodobenzoate molecular structure lightbox
CAS RN: 1131614-23-7

Methyl 4-(difluoroMethoxy)-3-iodobenzoate

  • Product code: SSC-013341
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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 1131614-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1131614-23-7 / methyl 4-(difluoromethoxy)-3-iodobenzoate

methyl 4-(difluoromethoxy)-3-iodobenzoate | DTXSID90661083 | RefChem:355450

Standard CAS: 1131614-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131614-23-7
Multi CAS
No
Molecular Formula
C9H7F2IO3
Molecular Weight
328.050000
Exact Mass
327.940800
SMILES
COC(=O)C1=CC(=C(C=C1)OC(F)F)I
InChI
InChI=1S/C9H7F2IO3/c1-14-8(13)5-2-3-7(6(12)4-5)15-9(10)11/h2-4,9H,1H3
InChIKey
PHGNCRCKEXWDPQ-UHFFFAOYSA-N
Synonyms
methyl 4-(difluoromethoxy)-3-iodobenzoate DTXSID90661083 RefChem:355450 DTXCID00611832 MFCD11112921

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.13
TPSA
35.53

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
3.3
Consensus LogP
2.78
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.82

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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