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CAS 257632-89-6 METHYL 2-(3,4-DIAMINOPHENYL)ACETATE molecular structure lightbox
CAS RN: 257632-89-6

METHYL 2-(3,4-DIAMINOPHENYL)ACETATE

  • Product code: SSC-122258
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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 257632-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

257632-89-6 / methyl 2-(3,4-diaminophenyl)acetate

Standard CAS: 257632-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
257632-89-6
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
COC(=O)CC1=CC(=C(C=C1)N)N
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5,10-11H2,1H3
InChIKey
VHSKOTPCYHGEOK-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
50.99
TPSA
78.34

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.1
Consensus LogP
0.39
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.42

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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