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CAS 59168-56-8 Methyl 4-amino-2-methoxy-5-thiocyanobenzoate molecular structure lightbox
CAS RN: 59168-56-8

Methyl 4-amino-2-methoxy-5-thiocyanobenzoate

  • Product code: SSC-167569
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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 59168-56-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

59168-56-8 / methyl 4-amino-2-methoxy-5-thiocyanatobenzoate

Standard CAS: 59168-56-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59168-56-8
Multi CAS
Yes
Molecular Formula
C10H10N2O3S
Molecular Weight
238.270000
Exact Mass
238.041213
InChI
InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3
InChIKey
IRGMWPMUTWZIIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
60.22
TPSA
85.34

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

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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