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CAS 150535-14-1 methyl 2-(2,3-dihydro-1H-indol-2-yl)acetate molecular structure lightbox
CAS RN: 150535-14-1

methyl 2-(2,3-dihydro-1H-indol-2-yl)acetate

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  • Product code: starshine_CAS150535-14-1
  • Purity/Analytical Methods: >99.0%
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150535-14-1 / methyl 2-(2,3-dihydro-1H-indol-2-yl)acetate

Standard CAS: 150535-14-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150535-14-1
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
COC(=O)CC1CC2=CC=CC=C2N1
InChI
InChI=1S/C11H13NO2/c1-14-11(13)7-9-6-8-4-2-3-5-10(8)12-9/h2-5,9,12H,6-7H2,1H3
InChIKey
IAINXEYLEMFBPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.19
TPSA
38.33

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.8
Consensus LogP
1.59
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately 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)
-2.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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