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 |
16714-77-5 / 1,3-dichlorobutan-2-one
Basic Information
CAS
16714-77-5
Multi CAS
No
Molecular Formula
C4H6Cl2O
Molecular Weight
140.990000
Exact Mass
139.979570
SMILES
CC(C(=O)CCl)Cl
InChI
InChI=1S/C4H6Cl2O/c1-3(6)4(7)2-5/h3H,2H2,1H3
InChIKey
HAOIWZWGAUKVBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
31.04
TPSA
17.07
LogP / Solubility
WLOGP
1.42
MLOGP
1.24
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501
