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CAS 101248-36-6 Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI) molecular structure lightbox
CAS RN: 101248-36-6

Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI)

  • Product code: SSC-002092
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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 101248-36-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

101248-36-6 / ethyl 4-(prop-2-ynylamino)benzoate

ethyl 4-(prop-2-ynylamino)benzoate | Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI) | Ethyl 4-(prop-2-yn-1-ylamino)benzoate

Standard CAS: 101248-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101248-36-6
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
SMILES
CCOC(=O)C1=CC=C(C=C1)NCC#C
InChI
InChI=1S/C12H13NO2/c1-3-9-13-11-7-5-10(6-8-11)12(14)15-4-2/h1,5-8,13H,4,9H2,2H3
InChIKey
KOEHTGGSAVSLRS-UHFFFAOYSA-N
Synonyms
ethyl 4-(prop-2-ynylamino)benzoate Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI) Ethyl 4-(prop-2-yn-1-ylamino)benzoate MFCD19596318 MLS000756461

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.72
TPSA
38.33

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
2.9
Consensus LogP
2.16
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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