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CAS 58298-68-3 METHYL 5-FORMYL-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 58298-68-3

METHYL 5-FORMYL-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE

  • Product code: SSC-166519
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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 58298-68-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

58298-68-3 / methyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

Standard CAS: 58298-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58298-68-3
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
InChI
InChI=1S/C9H11NO3/c1-5-7(4-11)10-6(2)8(5)9(12)13-3/h4,10H,1-3H3
InChIKey
ULZHXHJRMZVHSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.99
TPSA
59.16

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
1.1
Consensus LogP
1.14
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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