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CAS 168824-94-0 1,3,4,9-TETRAHYDRO-B-CARBOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 168824-94-0

1,3,4,9-TETRAHYDRO-B-CARBOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250312 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-073545
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 168824-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

168824-94-0 / tert-butyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

Standard CAS: 168824-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168824-94-0
Multi CAS
No
Molecular Formula
C16H20N2O2
Molecular Weight
272.340000
Exact Mass
272.152478
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)NC3=CC=CC=C23
InChI
InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3
InChIKey
GFJCZDJPSXKGSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
78.65
TPSA
45.33

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
2.8
Consensus LogP
3.1
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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