![CAS 40678-46-4 (1S,3S)-2,3,4,9-TETRAHYDRO-1-METHYL-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40678-46-4.gif)
CAS RN: 40678-46-4
(1S,3S)-2,3,4,9-TETRAHYDRO-1-METHYL-1H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251019 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS40678-46-4
- Purity/Analytical Methods: >99.0%
40678-46-4 / 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Basic Information
CAS
40678-46-4
Multi CAS
Yes
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11-/m0/s1
InChIKey
ZUPHXNBLQCSEIA-CPCISQLKSA-N
Physical Properties
Melting Point
290 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
3
Molar refractivity
64.98
TPSA
65.12
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
-0.8
Consensus LogP
0.88
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 40682-54-0 ([1-PHENYL-METH-(E)-YLIDENE]-AMINO)-ACETIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/40682-54-0.gif)
