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 | Hong Kong | Inquiry |
1123172-38-2 / 1-bromo-3-tert-butyl-5-fluorobenzene
1-Bromo-3-(tert-butyl)-5-fluorobenzene | 1-bromo-3-tert-butyl-5-fluorobenzene | 1-TERT-BUTYL-3-BROMO-5-FLUOROBENZENE
Basic Information
CAS
1123172-38-2
Multi CAS
No
Molecular Formula
C10H12BrF
Molecular Weight
231.100000
Exact Mass
230.010640
SMILES
CC(C)(C)C1=CC(=CC(=C1)Br)F
InChI
InChI=1S/C10H12BrF/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
InChIKey
NEZOQSYMVSKUSO-UHFFFAOYSA-N
Synonyms
1-Bromo-3-(tert-butyl)-5-fluorobenzene
1-bromo-3-tert-butyl-5-fluorobenzene
1-TERT-BUTYL-3-BROMO-5-FLUOROBENZENE
MFCD13193246
C10H12BrF
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.8
TPSA
0.0000
LogP / Solubility
WLOGP
3.89
MLOGP
3.42
XLogP3
4.4
Consensus LogP
3.9
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
