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CAS 113136-77-9 Cyclanilide molecular structure lightbox
CAS RN: 113136-77-9

Cyclanilide

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250227 1g In stock Shanghai, Wuhan Inquiry
Batchno.20250805 250mg In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
Batchno.20250125 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: ICTC3595
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113136-77-9 / 1-[(2,4-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[(2,4-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid | SCHEMBL119562 | AKOS005210179

Standard CAS: 113136-77-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
113136-77-9
Multi CAS
Yes
Molecular Formula
C11H9Cl2NO3
Molecular Weight
274.100000
Exact Mass
272.995949
SMILES
C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H9Cl2NO3/c12-6-1-2-8(7(13)5-6)14-9(15)11(3-4-11)10(16)17/h1-2,5H,3-4H2,(H,14,15)(H,16,17)
InChIKey
GLWWLNJJJCTFMZ-UHFFFAOYSA-N
Synonyms
2-[(2,4-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid SCHEMBL119562 AKOS005210179

Physical Properties

Melting Point
195.5 °C
Density
1.4691 - 1.482 g/ml @ 20 °C
Physical Description
White solid with no characteristic odor; [Reference #1]
Appearance
Powdery solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
64.39
TPSA
66.4

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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