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CAS 1194375-23-9 tert-butyl 3,3a,4,5-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2(9bH)-carboxylate molecular structure lightbox
CAS RN: 1194375-23-9

tert-butyl 3,3a,4,5-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2(9bH)-carboxylate

  • Product code: SSC-019977
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1194375-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
0.1g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry

1194375-23-9 / tert-butyl 1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]quinoline-2-carboxylate

2-Boc-2,3,3A,4,5,9B-hexahydro-1H-pyrrolo[3,4-C]quinoline | tert-Butyl 3,3a,4,5-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2(9bH)-carboxylate | MFCD11877825

Standard CAS: 1194375-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1194375-23-9
Multi CAS
No
Molecular Formula
C16H22N2O2
Molecular Weight
274.360000
Exact Mass
274.168128
SMILES
CC(C)(C)OC(=O)N1CC2CNC3=CC=CC=C3C2C1
InChI
InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-9-11-8-17-14-7-5-4-6-12(14)13(11)10-18/h4-7,11,13,17H,8-10H2,1-3H3
InChIKey
UKODSGDGRCDPPY-UHFFFAOYSA-N
Synonyms
2-Boc-2,3,3A,4,5,9B-hexahydro-1H-pyrrolo[3,4-C]quinoline tert-Butyl 3,3a,4,5-tetrahydro-1H-pyrrolo[3,4-c]quinoline-2(9bH)-carboxylate MFCD11877825 tert-butyl 1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]quinoline-2-carboxylate 2H-Pyrrolo[3,4-c]quinoline-2-carboxylic acid, 1,3,3a,4,5,9b-hexahydro-, 1,1-dimethylethyl ester

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.97
TPSA
41.57

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
2.6
Consensus LogP
2.79
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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