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CAS 100047-52-7 3-Pyrrolecarboxylicacid,5-methyl-(6CI) molecular structure lightbox
CAS RN: 100047-52-7

3-Pyrrolecarboxylicacid,5-methyl-(6CI)

Product Availability

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8 package records7 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250601 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260202 1g In stock Inquiry
Batchno.20250418 250mg In stock Inquiry
Batchno.20250312 50mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250731 100mg In stock Shanghai Inquiry
Batchno.20250508 1g In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20251121 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260131 5g In stock Shanghai Inquiry
  • Product code: SSC-000198
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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 100047-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

100047-52-7 / 5-methyl-1H-pyrrole-3-carboxylic acid

5-methyl-1H-pyrrole-3-carboxylic acid | 100047-52-7 | DTXSID60653091

Standard CAS: 100047-52-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100047-52-7
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
CC1=CC(=CN1)C(=O)O
InChI
InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
COMZOQAWNKVQEZ-UHFFFAOYSA-N
Synonyms
5-methyl-1H-pyrrole-3-carboxylic acid 100047-52-7 DTXSID60653091 RefChem:303994 DTXCID30603841

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
32.49
TPSA
53.09

LogP / Solubility

WLOGP
1.02
MLOGP
0.89
XLogP3
1.6
Consensus LogP
1.17
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
Class (SILICOS-IT)
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)
-2.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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