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CAS 1427475-19-1 2-Methyl-2-propanyl 5-benzyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c] pyridine-1-carboxylate molecular structure lightbox
CAS RN: 1427475-19-1

2-Methyl-2-propanyl 5-benzyl-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c] pyridine-1-carboxylate

  • Product code: SSC-053933
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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: 0.25g
  • 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 1427475-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1427475-19-1 / tert-butyl 5-benzyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1-carboxylate

Standard CAS: 1427475-19-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427475-19-1
Multi CAS
No
Molecular Formula
C19H24N2O2
Molecular Weight
312.400000
Exact Mass
312.183778
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1CCN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H24N2O2/c1-19(2,3)23-18(22)21-12-9-16-14-20(11-10-17(16)21)13-15-7-5-4-6-8-15/h4-9,12H,10-11,13-14H2,1-3H3
InChIKey
YMBDJRLDJQKNKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.32
TPSA
34.47

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
3.3
Consensus LogP
3.5
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
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
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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