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CAS 1272756-25-8 Methyl 2-AMino-4-(1-iMidazolyl)benzoate molecular structure lightbox
CAS RN: 1272756-25-8

Methyl 2-AMino-4-(1-iMidazolyl)benzoate

  • Product code: SSC-034810
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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: 5g
  • 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 1272756-25-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1272756-25-8 / methyl 2-amino-4-imidazol-1-ylbenzoate

Standard CAS: 1272756-25-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1272756-25-8
Multi CAS
No
Molecular Formula
C11H11N3O2
Molecular Weight
217.220000
Exact Mass
217.085127
SMILES
COC(=O)C1=C(C=C(C=C1)N2C=CN=C2)N
InChI
InChI=1S/C11H11N3O2/c1-16-11(15)9-3-2-8(6-10(9)12)14-5-4-13-7-14/h2-7H,12H2,1H3
InChIKey
SOYNEOQQHUVZJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.32
TPSA
70.14

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.4
Consensus LogP
1.24
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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