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CAS 21603-77-0 7A-METHYL-HEXAHYDRO-PYRROLO[1,2-A]IMIDAZOL-5-ONE molecular structure lightbox
CAS RN: 21603-77-0

7A-METHYL-HEXAHYDRO-PYRROLO[1,2-A]IMIDAZOL-5-ONE

  • Product code: SSC-103538
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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: 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 21603-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

21603-77-0 / 7a-methyl-2,3,6,7-tetrahydro-1H-pyrrolo[1,2-a]imidazol-5-one

Standard CAS: 21603-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21603-77-0
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
CC12CCC(=O)N1CCN2
InChI
InChI=1S/C7H12N2O/c1-7-3-2-6(10)9(7)5-4-8-7/h8H,2-5H2,1H3
InChIKey
MMWGHXITWAALJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.35
TPSA
32.34

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.07
XLogP3
-0.5
Consensus LogP
-0.21
Log S (ESOL)
-0.66
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.51
Class (SILICOS-IT)
Very 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)
-3.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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