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CAS 27031-00-1 4-[[4-(1H-benzimidazol-2-yl)phenyl]amino]-4-keto-butyric acid molecular structure lightbox
CAS RN: 27031-00-1

4-[[4-(1H-benzimidazol-2-yl)phenyl]amino]-4-keto-butyric acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-125642
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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 27031-00-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

27031-00-1 / 4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid

Standard CAS: 27031-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27031-00-1
Multi CAS
No
Molecular Formula
C17H15N3O3
Molecular Weight
309.320000
Exact Mass
309.111341
SMILES
C1=CC=C2C(=C1)NC(=N2)C3=CC=C(C=C3)NC(=O)CCC(=O)O
InChI
InChI=1S/C17H15N3O3/c21-15(9-10-16(22)23)18-12-7-5-11(6-8-12)17-19-13-3-1-2-4-14(13)20-17/h1-8H,9-10H2,(H,18,21)(H,19,20)(H,22,23)
InChIKey
ARVPDCQNTCJVSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
87.03
TPSA
95.08

LogP / Solubility

WLOGP
3.03
MLOGP
2.68
XLogP3
1.8
Consensus LogP
2.5
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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