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CAS 1269232-96-3 BenzenaMine, 5-chloro-2-fluoro-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)- molecular structure lightbox
CAS RN: 1269232-96-3

BenzenaMine, 5-chloro-2-fluoro-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-

  • Product code: SSC-034229
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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: ＞97%
  • 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 1269232-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1269232-96-3 / 5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Standard CAS: 1269232-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1269232-96-3
Multi CAS
No
Molecular Formula
C12H16BClFNO2
Molecular Weight
271.520000
Exact Mass
271.094665
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2F)N)Cl
InChI
InChI=1S/C12H16BClFNO2/c1-11(2)12(3,4)18-13(17-11)8-5-7(14)6-9(16)10(8)15/h5-6H,16H2,1-4H3
InChIKey
WFFDTMNHOINATE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.54
TPSA
44.48

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

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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