CAS RN: 13358-73-1
DIBUTYLCARBAMYL CHLORIDE
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS13358-73-1
- Purity/Analytical Methods: >99.0%
13358-73-1 / N,N-dibutylcarbamoyl chloride
Basic Information
CAS
13358-73-1
Multi CAS
No
Molecular Formula
C9H18ClNO
Molecular Weight
191.700000
Exact Mass
191.107692
SMILES
CCCCN(CCCC)C(=O)Cl
InChI
InChI=1S/C9H18ClNO/c1-3-5-7-11(9(10)12)8-6-4-2/h3-8H2,1-2H3
InChIKey
OSWBZCCZJXCOGL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
52.64
TPSA
20.31
LogP / Solubility
WLOGP
3.25
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-1.58
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
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
