Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.25g, 5g, 10g, 0.1g
- Available purity: ≥97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 3 In Stock | Shanghai | Inquiry |
| 5g | ≥97% | 3 In Stock | Beijing | Inquiry |
| 10g | ≥97% | 3 In Stock | Beijing | Inquiry |
| 0.1g | ≥97% | 1 In Stock | Shenzhen | Inquiry |
149879-32-3 / 5-benzyl-2-chloropyridine
Basic Information
CAS
149879-32-3
Multi CAS
No
Molecular Formula
C12H10ClN
Molecular Weight
203.670000
Exact Mass
203.050177
SMILES
C1=CC=C(C=C1)CC2=CN=C(C=C2)Cl
InChI
InChI=1S/C12H10ClN/c13-12-7-6-11(9-14-12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKey
SFSNZWOWXYUDIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.5
TPSA
12.89
LogP / Solubility
WLOGP
3.33
MLOGP
2.93
XLogP3
3.7
Consensus LogP
3.32
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.6
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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