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 | Shanghai | Inquiry |
1227585-65-0 / (2-bromo-5-chloro-3-pyridinyl)methanol
Basic Information
CAS
1227585-65-0
Multi CAS
No
Molecular Formula
C6H5BrClNO
Molecular Weight
222.470000
Exact Mass
220.924300
SMILES
C1=C(C=NC(=C1CO)Br)Cl
InChI
InChI=1S/C6H5BrClNO/c7-6-4(3-10)1-5(8)2-9-6/h1-2,10H,3H2
InChIKey
PCMSIEWNWZBDPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.87
TPSA
33.12
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66
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
Customers Also Viewed
-
-
-
3-Bromo-6-(trifluoromethyl)pyridine-2-methanol
- CAS RN: 1227586-09-5
- Product Code: SSC-026110
-
-
-
