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CAS 16484-77-8 MECOPROP-P molecular structure lightbox
CAS RN: 16484-77-8

MECOPROP-P

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  • Product code: starshine_CAS16484-77-8
  • Purity/Analytical Methods: >99.0%
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16484-77-8 / (2R)-2-(4-chloro-2-methylphenoxy)propanoic acid

Standard CAS: 16484-77-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16484-77-8
Multi CAS
No
Molecular Formula
C10H11ClO3
Molecular Weight
214.640000
Exact Mass
214.039672
SMILES
CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O
InChI
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKey
WNTGYJSOUMFZEP-SSDOTTSWSA-N

Physical Properties

Physical Description
Colorless odorless solid; [Reference #1]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.91
TPSA
46.53

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
3.1
Consensus LogP
2.6
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly 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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501

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