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CAS 1197-13-3 5-Formylpyrrole-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1197-13-3

5-Formylpyrrole-2-carboxylic acid methyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250408 1g / 5g / 10g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: SSC-020377
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 25g, 5g, 10g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1197-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Beijing Inquiry
25g >97% 3 In Stock Beijing Inquiry
5g >97% 2 In Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
100g >97% 0 Out of Stock Beijing Inquiry

1197-13-3 / methyl 5-formyl-1H-pyrrole-2-carboxylate

methyl 5-formyl-1H-pyrrole-2-carboxylate | 1H-pyrrole-2-carboxylic acid, 5-formyl-, methyl ester | DTXSID70923070

Standard CAS: 1197-13-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1197-13-3
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
COC(=O)C1=CC=C(N1)C=O
InChI
InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1H3
InChIKey
PRCYHYGREGWAAN-UHFFFAOYSA-N
Synonyms
methyl 5-formyl-1H-pyrrole-2-carboxylate 1H-pyrrole-2-carboxylic acid, 5-formyl-, methyl ester DTXSID70923070 RefChem:157684 DTXCID401351935

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.52
TPSA
59.16

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.7
Consensus LogP
0.61
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-3.22

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

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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