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CAS 1147109-97-4 methyl 2-amino-6-cyanobenzoate molecular structure lightbox
CAS RN: 1147109-97-4

methyl 2-amino-6-cyanobenzoate

  • Product code: SSC-014431
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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: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1147109-97-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry

1147109-97-4 / methyl 2-amino-6-cyanobenzoate

methyl 2-amino-6-cyanobenzoate | Benzoic acid, 2-amino-6-cyano-, methyl ester | MFCD22480958

Standard CAS: 1147109-97-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1147109-97-4
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
COC(=O)C1=C(C=CC=C1N)C#N
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h2-4H,11H2,1H3
InChIKey
KCTMVTDLKQPENA-UHFFFAOYSA-N
Synonyms
methyl 2-amino-6-cyanobenzoate Benzoic acid, 2-amino-6-cyano-, methyl ester MFCD22480958 methyl2-amino-6-cyanobenzoate SCHEMBL13162557

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.91
TPSA
76.11

LogP / Solubility

WLOGP
0.93
MLOGP
0.81
XLogP3
1.4
Consensus LogP
1.05
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-3.14

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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