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CAS 865307-73-9 1-METHYL-4-[(1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1H-PYRROLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 865307-73-9

1-METHYL-4-[(1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1H-PYRROLE-2-CARBOXYLIC ACID

  • Product code: SSC-195681
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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 865307-73-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

865307-73-9 / 1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carboxylic acid

Standard CAS: 865307-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865307-73-9
Multi CAS
No
Molecular Formula
C11H12N4O3
Molecular Weight
248.240000
Exact Mass
248.090940
InChI
InChI=1S/C11H12N4O3/c1-14-4-3-12-9(14)10(16)13-7-5-8(11(17)18)15(2)6-7/h3-6H,1-2H3,(H,13,16)(H,17,18)
InChIKey
UUENVTHPJIDBSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.53
TPSA
89.15

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
-0.2
Consensus LogP
0.38
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.73

Drug-likeness / Medicinal Chemistry

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

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