![CAS 1173155-30-0 tert-butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB83309021.gif)
CAS RN: 1173155-30-0
tert-butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250611 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1173155-30-0
- Purity/Analytical Methods: >99.0%
1173155-30-0 / tert-butyl 7-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
Tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate | tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido(4,3-b)indole-2-carboxylate | RefChem:894488
Basic Information
CAS
1173155-30-0
Multi CAS
No
Molecular Formula
C16H19BrN2O2
Molecular Weight
351.240000
Exact Mass
350.062990
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C3=C(N2)C=C(C=C3)Br
InChI
InChI=1S/C16H19BrN2O2/c1-16(2,3)21-15(20)19-7-6-13-12(9-19)11-5-4-10(17)8-14(11)18-13/h4-5,8,18H,6-7,9H2,1-3H3
InChIKey
WJPASNZIMQXVHJ-UHFFFAOYSA-N
Synonyms
Tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2H-pyrido(4,3-b)indole-2-carboxylate
RefChem:894488
881-460-7
tert-Butyl 7-bromo-3,4-dihydro-1H-pyrido[4,3-b]indole-2(5H)-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.35
TPSA
45.33
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
3.5
Consensus LogP
3.82
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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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