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CAS 23523-94-6 1-Methoxy-9H-carbazole-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 23523-94-6

1-Methoxy-9H-carbazole-3-carboxylic acid methyl ester

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  • Product code: starshine_CAS23523-94-6
  • Purity/Analytical Methods: >99.0%
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23523-94-6 / methyl 1-methoxy-9H-carbazole-3-carboxylate

Standard CAS: 23523-94-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23523-94-6
Multi CAS
No
Molecular Formula
C15H13NO3
Molecular Weight
255.270000
Exact Mass
255.089543
SMILES
COC1=CC(=CC2=C1NC3=CC=CC=C32)C(=O)OC
InChI
InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3
InChIKey
GIKICDROPGNERQ-UHFFFAOYSA-N

Physical Properties

Melting Point
198 - 200 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
13
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.7
TPSA
51.32

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.2
Consensus LogP
3.02
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

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

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