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CAS 1312703-30-2 dimethyl 2′-amino-1,1′:4,1”-terphenyl-4,4”-dicarboxylate molecular structure lightbox
CAS RN: 1312703-30-2

dimethyl 2′-amino-1,1′:4,1”-terphenyl-4,4”-dicarboxylate

  • Product code: SSC-038023
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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 1312703-30-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1312703-30-2 / methyl 4-[3-amino-4-(4-methoxycarbonylphenyl)phenyl]benzoate

Standard CAS: 1312703-30-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312703-30-2
Multi CAS
No
Molecular Formula
C22H19NO4
Molecular Weight
361.400000
Exact Mass
361.131408
SMILES
COC(=O)C1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)OC)N
InChI
InChI=1S/C22H19NO4/c1-26-21(24)16-7-3-14(4-8-16)18-11-12-19(20(23)13-18)15-5-9-17(10-6-15)22(25)27-2/h3-13H,23H2,1-2H3
InChIKey
WYBXIMMFDVNQOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.41
TPSA
78.62

LogP / Solubility

WLOGP
4.18
MLOGP
3.69
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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