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CAS 1228957-04-7 N-t-Butyl-1H-pyrrole-2-carboxamide molecular structure lightbox
CAS RN: 1228957-04-7

N-t-Butyl-1H-pyrrole-2-carboxamide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260417 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-026582
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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
  • 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 1228957-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1228957-04-7 / N-tert-butyl-1H-pyrrole-2-carboxamide

Standard CAS: 1228957-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228957-04-7
Multi CAS
No
Molecular Formula
C9H14N2O
Molecular Weight
166.220000
Exact Mass
166.110613
SMILES
CC(C)(C)NC(=O)C1=CC=CN1
InChI
InChI=1S/C9H14N2O/c1-9(2,3)11-8(12)7-5-4-6-10-7/h4-6,10H,1-3H3,(H,11,12)
InChIKey
CWSXLMHGJDKOQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
48.01
TPSA
44.89

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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