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CAS 168762-94-5 2-Butynoicacid,4-[[(1,1-dimethylethoxy)carbonyl]amino]-(9CI) molecular structure lightbox
CAS RN: 168762-94-5

2-Butynoicacid,4-[[(1,1-dimethylethoxy)carbonyl]amino]-(9CI)

  • Product code: SSC-073514
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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
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 168762-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Beijing Inquiry

168762-94-5 / 4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynoic acid

Standard CAS: 168762-94-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
168762-94-5
Multi CAS
No
Molecular Formula
C9H13NO4
Molecular Weight
199.200000
Exact Mass
199.084458
SMILES
CC(C)(C)OC(=O)NCC#CC(=O)O
InChI
InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
UEFFBQMMDMUCRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.65
TPSA
75.63

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
0.9
Consensus LogP
0.68
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.51

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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