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CAS 1108668-03-6 Ethyl 2-aMino-5-cyanobenzoate molecular structure lightbox
CAS RN: 1108668-03-6

Ethyl 2-aMino-5-cyanobenzoate

  • Product code: SSC-011799
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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 1108668-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1108668-03-6 / ethyl 2-amino-5-cyanobenzoate

Ethyl 2-amino-5-cyanobenzoate | MFCD22480965 | Ethyl2-amino-5-cyanobenzoate

Standard CAS: 1108668-03-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1108668-03-6
Multi CAS
Yes
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CCOC(=O)C1=C(C=CC(=C1)C#N)N
InChI
InChI=1S/C10H10N2O2/c1-2-14-10(13)8-5-7(6-11)3-4-9(8)12/h3-5H,2,12H2,1H3
InChIKey
WTZCVXPQEHPHFP-UHFFFAOYSA-N
Synonyms
Ethyl 2-amino-5-cyanobenzoate MFCD22480965 Ethyl2-amino-5-cyanobenzoate SCHEMBL15639611 DTXSID10733458

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.53
TPSA
76.11

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
2.8
Consensus LogP
1.76
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-2.95

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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