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CAS 66315-16-0 Methyl 3-amino-4-(methylamino)benzenecarboxylate molecular structure lightbox
CAS RN: 66315-16-0

Methyl 3-amino-4-(methylamino)benzenecarboxylate

  • Product code: SSC-175956
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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 66315-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

66315-16-0 / methyl 3-amino-4-(methylamino)benzoate

Standard CAS: 66315-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66315-16-0
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
InChI
InChI=1S/C9H12N2O2/c1-11-8-4-3-6(5-7(8)10)9(12)13-2/h3-5,11H,10H2,1-2H3
InChIKey
UOQRESVEXATCGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.74
TPSA
64.35

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1.1
Consensus LogP
1.05
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
Class (SILICOS-IT)
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)
-3.04

Drug-likeness / Medicinal Chemistry

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

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