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CAS 1087610-71-6 1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde(SALTDATA: FREE) molecular structure lightbox
CAS RN: 1087610-71-6

1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde(SALTDATA: FREE)

  • Product code: SSC-010021
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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 1087610-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1087610-71-6 / 1,2,4,5-tetramethylpyrrole-3-carbaldehyde

1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde | DTXSID90652698 | RefChem:214828

Standard CAS: 1087610-71-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1087610-71-6
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=C(N(C(=C1C=O)C)C)C
InChI
InChI=1S/C9H13NO/c1-6-7(2)10(4)8(3)9(6)5-11/h5H,1-4H3
InChIKey
JGQKLLSCCLQIFD-UHFFFAOYSA-N
Synonyms
1,2,4,5-tetramethyl-1H-pyrrole-3-carbaldehyde DTXSID90652698 RefChem:214828 DTXCID90603448 964-584-7

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.01
TPSA
22

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.39

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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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