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CAS 17780-72-2 CLORGYLINE molecular structure lightbox
CAS RN: 17780-72-2

CLORGYLINE

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3 package records2 with current stock1 grade group
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Batchno.20250610 100mg In stock Inquiry
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  • Product code: starshine_CAS17780-72-2
  • Purity/Analytical Methods: >99.0%
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17780-72-2 / 3-(2,4-dichlorophenoxy)-N-methyl-N-prop-2-ynylpropan-1-amine

Standard CAS: 17780-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17780-72-2
Multi CAS
No
Molecular Formula
C13H15Cl2NO
Molecular Weight
272.170000
Exact Mass
271.053070
SMILES
CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C
InChI
InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
InChIKey
BTFHLQRNAMSNLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
72.9
TPSA
12.47

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
4.2
Consensus LogP
3.49
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-2.02

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

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