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 | Shanghai | Inquiry |
1609403-17-9 / 2-(5-bromo-3-pyridinyl)propan-2-ol;hydrochloride
Basic Information
CAS
1609403-17-9
Multi CAS
No
Molecular Formula
C8H11BrClNO
Molecular Weight
252.530000
Exact Mass
250.971250
SMILES
CC(C)(C1=CC(=CN=C1)Br)O.Cl
InChI
InChI=1S/C8H10BrNO.ClH/c1-8(2,11)6-3-7(9)5-10-4-6;/h3-5,11H,1-2H3;1H
InChIKey
QMPSSJSPSDFTEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.43
TPSA
33.12
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.49
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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