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CAS 68502-22-7 Methyl 3-Amino-4-(benzylamino)benzoate molecular structure lightbox
CAS RN: 68502-22-7

Methyl 3-Amino-4-(benzylamino)benzoate

  • Product code: SSC-178232
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 68502-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 5 In Stock Hong Kong Inquiry
0.25g ≥98% 5 In Stock Hong Kong Inquiry
1g ≥98% 2 In Stock Beijing Inquiry
5g ≥98% 1 In Stock Shanghai Inquiry

68502-22-7 / methyl 3-amino-4-(benzylamino)benzoate

Standard CAS: 68502-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68502-22-7
Multi CAS
No
Molecular Formula
C15H16N2O2
Molecular Weight
256.300000
Exact Mass
256.121178
InChI
InChI=1S/C15H16N2O2/c1-19-15(18)12-7-8-14(13(16)9-12)17-10-11-5-3-2-4-6-11/h2-9,17H,10,16H2,1H3
InChIKey
RZAUGKWLMDWWIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
75.96
TPSA
64.35

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.6
Consensus LogP
2.54
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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