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CAS 1031667-78-3 Methyl 3-aMino-4-(benzylaMino)benzoate molecular structure lightbox
CAS RN: 1031667-78-3

Methyl 3-aMino-4-(benzylaMino)benzoate

  • Product code: SSC-004594
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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 1031667-78-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1031667-78-3 / methyl 3-amino-4-[(4-methylphenyl)methylamino]benzoate

Methyl 3-Amino-4-[(4-methylbenzyl)amino]benzoate | methyl 3-amino-4-[(4-methylphenyl)methylamino]benzoate | Benzoic acid, 3-amino-4-[[(4-methylphenyl)methyl]amino]-, methyl ester

Standard CAS: 1031667-78-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1031667-78-3
Multi CAS
Yes
Molecular Formula
C16H18N2O2
Molecular Weight
270.330000
Exact Mass
270.136828
SMILES
CC1=CC=C(C=C1)CNC2=C(C=C(C=C2)C(=O)OC)N
InChI
InChI=1S/C16H18N2O2/c1-11-3-5-12(6-4-11)10-18-15-8-7-13(9-14(15)17)16(19)20-2/h3-9,18H,10,17H2,1-2H3
InChIKey
LZJQWDXRFWZXFM-UHFFFAOYSA-N
Synonyms
Methyl 3-Amino-4-[(4-methylbenzyl)amino]benzoate methyl 3-amino-4-[(4-methylphenyl)methylamino]benzoate Benzoic acid, 3-amino-4-[[(4-methylphenyl)methyl]amino]-, methyl ester MFCD15006332 AC7779

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.7
TPSA
64.35

LogP / Solubility

WLOGP
2.98
MLOGP
2.63
XLogP3
2.9
Consensus LogP
2.84
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
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)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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