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CAS 1426958-47-5 Methyl 4-aMino-3-(cyclopropylaMino)benzoate molecular structure lightbox
CAS RN: 1426958-47-5

Methyl 4-aMino-3-(cyclopropylaMino)benzoate

  • Product code: SSC-053508
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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 1426958-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1426958-47-5 / methyl 4-amino-3-(cyclopropylamino)benzoate

Standard CAS: 1426958-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426958-47-5
Multi CAS
No
Molecular Formula
C11H14N2O2
Molecular Weight
206.240000
Exact Mass
206.105528
SMILES
COC(=O)C1=CC(=C(C=C1)N)NC2CC2
InChI
InChI=1S/C11H14N2O2/c1-15-11(14)7-2-5-9(12)10(6-7)13-8-3-4-8/h2,5-6,8,13H,3-4,12H2,1H3
InChIKey
GOCXYNHJJAUVFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.84
TPSA
64.35

LogP / Solubility

WLOGP
1.63
MLOGP
1.43
XLogP3
1.6
Consensus LogP
1.55
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.82

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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