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CAS 118764-05-9 4-(dimethylamino)-2-Butynoic acid molecular structure lightbox
CAS RN: 118764-05-9

4-(dimethylamino)-2-Butynoic acid

  • Product code: SSC-018719
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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: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • 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 118764-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry

118764-05-9 / 4-(dimethylamino)but-2-ynoic acid

4-(dimethylamino)but-2-ynoic acid | 4-(dimethylamino)but-2-ynoicacid | 4-(dimethylamino)-2-Butynoic acid

Standard CAS: 118764-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118764-05-9
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
CN(C)CC#CC(=O)O
InChI
InChI=1S/C6H9NO2/c1-7(2)5-3-4-6(8)9/h5H2,1-2H3,(H,8,9)
InChIKey
GPOHHJPOQPILBS-UHFFFAOYSA-N
Synonyms
4-(dimethylamino)but-2-ynoic acid 4-(dimethylamino)but-2-ynoicacid 4-(dimethylamino)-2-Butynoic acid MFCD19228120 4-dimethylamino-2-butynoic acid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.97
TPSA
40.54

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.33
XLogP3
-2
Consensus LogP
-0.9
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.3
Class (SILICOS-IT)
Very 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)
-3.75

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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