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
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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1388026-74-1 / 8-bromo-2,4-dichloro-6-methoxyquinazoline
Basic Information
CAS
1388026-74-1
Multi CAS
No
Molecular Formula
C9H5BrCl2N2O
Molecular Weight
307.960000
Exact Mass
305.896230
SMILES
COC1=CC2=C(C(=C1)Br)N=C(N=C2Cl)Cl
InChI
InChI=1S/C9H5BrCl2N2O/c1-15-4-2-5-7(6(10)3-4)13-9(12)14-8(5)11/h2-3H,1H3
InChIKey
XYHQMBHEJRULAY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.81
TPSA
35.01
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
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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