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CAS 143262-21-9 7-INDOLINECARBOXALDEHYDE molecular structure lightbox
CAS RN: 143262-21-9

7-INDOLINECARBOXALDEHYDE

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  • Product code: starshine_CAS143262-21-9
  • Purity/Analytical Methods: >99.0%
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143262-21-9 / 2,3-dihydro-1H-indole-7-carbaldehyde

Standard CAS: 143262-21-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143262-21-9
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
C1CNC2=C1C=CC=C2C=O
InChI
InChI=1S/C9H9NO/c11-6-8-3-1-2-7-4-5-10-9(7)8/h1-3,6,10H,4-5H2
InChIKey
SJROBXXAXJAJOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.02
TPSA
29.1

LogP / Solubility

WLOGP
1.47
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
Class (SILICOS-IT)
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)
-2.58

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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