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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
175204-32-7 / 2,6-dibromo-4-chloro-3,5-dimethylphenol
Basic Information
CAS
175204-32-7
Multi CAS
No
Molecular Formula
C8H7Br2ClO
Molecular Weight
314.400000
Exact Mass
313.853170
SMILES
CC1=C(C(=C(C(=C1Br)O)Br)C)Cl
InChI
InChI=1S/C8H7Br2ClO/c1-3-5(9)8(12)6(10)4(2)7(3)11/h12H,1-2H3
InChIKey
JVJYURWOPAQMPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.99
TPSA
20.23
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
4.3
Consensus LogP
4.06
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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4-CHLORO-1-METHYL-1H-PYRAZOLE-3-CARBALDEHYDE
- CAS RN: 175204-81-6
- Product Code: SSC-076850
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