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 | Beijing | Inquiry |
1092568-90-5 / [3-(5-bromopyrimidin-2-yl)phenyl]methanol
(3-(5-Bromopyrimidin-2-yl)phenyl)methanol | [3-(5-bromopyrimidin-2-yl)phenyl]methanol | MFCD20482635
Basic Information
CAS
1092568-90-5
Multi CAS
No
Molecular Formula
C11H9BrN2O
Molecular Weight
265.110000
Exact Mass
263.989830
SMILES
C1=CC(=CC(=C1)C2=NC=C(C=N2)Br)CO
InChI
InChI=1S/C11H9BrN2O/c12-10-5-13-11(14-6-10)9-3-1-2-8(4-9)7-15/h1-6,15H,7H2
InChIKey
SSMTZHFJTFFWFU-UHFFFAOYSA-N
Synonyms
(3-(5-Bromopyrimidin-2-yl)phenyl)methanol
[3-(5-bromopyrimidin-2-yl)phenyl]methanol
MFCD20482635
SCHEMBL1301002
DTXSID80732175
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.09
TPSA
46.01
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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