CAS RN: 211555-05-4
WHI-P97
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251203 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS211555-05-4
- Purity/Analytical Methods: >99.0%
211555-05-4 / 2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
Basic Information
CAS
211555-05-4
Multi CAS
No
Molecular Formula
C16H13Br2N3O3
Molecular Weight
455.100000
Exact Mass
454.930320
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC
InChI
InChI=1S/C16H13Br2N3O3/c1-23-13-5-9-12(6-14(13)24-2)19-7-20-16(9)21-8-3-10(17)15(22)11(18)4-8/h3-7,22H,1-2H3,(H,19,20,21)
InChIKey
YVCXQRVVNQMZEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.43
TPSA
76.5
LogP / Solubility
WLOGP
4.62
MLOGP
4.1
XLogP3
4.4
Consensus LogP
4.37
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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