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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
10546-67-5 / 2,6-dibromo-4-tert-butylaniline
2,6-Dibromo-4-(1,1-dimethylethyl)benzenamine | RefChem:445327 | 2,6-dibromo-4-tert-butylaniline
Basic Information
CAS
10546-67-5
Multi CAS
No
Molecular Formula
C10H13Br2N
Molecular Weight
307.020000
Exact Mass
306.939430
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)N)Br
InChI
InChI=1S/C10H13Br2N/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5H,13H2,1-3H3
InChIKey
FEHTXNYXDWPZCQ-UHFFFAOYSA-N
Synonyms
2,6-Dibromo-4-(1,1-dimethylethyl)benzenamine
RefChem:445327
2,6-dibromo-4-tert-butylaniline
2,6-Dibromo-4-(tert-butyl)aniline
MFCD06657952
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
64.95
TPSA
26.02
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
4.3
Consensus LogP
4
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
