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CAS 175276-49-0 METHYL 4-FORMYL-1,2,5-TRIMETHYL-1H-PYRROLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 175276-49-0

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

  • Product code: SSC-076899
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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 175276-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

175276-49-0 / methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate

Standard CAS: 175276-49-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175276-49-0
Multi CAS
No
Molecular Formula
C10H13NO3
Molecular Weight
195.210000
Exact Mass
195.089543
SMILES
CC1=C(C(=C(N1C)C)C(=O)OC)C=O
InChI
InChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3
InChIKey
NEDLMVCFWFSFNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.61
TPSA
48.3

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.8
Consensus LogP
1.04
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
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)
-3.03

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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