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CAS 1068471-18-0 methyl 3-(4-ethynylphenyl)propanoate molecular structure lightbox
CAS RN: 1068471-18-0

methyl 3-(4-ethynylphenyl)propanoate

  • Product code: SSC-008340
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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: >95%
  • Inventory rows with stock: 6
  • 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 1068471-18-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g -- 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Shanghai Inquiry
5g -- 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry
10g -- 0 Out of Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry

1068471-18-0 / methyl 3-(4-ethynylphenyl)propanoate

Methyl 3-(4-Ethynylphenyl)propanoate | RefChem:814883 | 828-933-6

Standard CAS: 1068471-18-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1068471-18-0
Multi CAS
No
Molecular Formula
C12H12O2
Molecular Weight
188.220000
Exact Mass
188.083730
SMILES
COC(=O)CCC1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)8-9-12(13)14-2/h1,4-7H,8-9H2,2H3
InChIKey
AEQLLXBBEQSUNW-UHFFFAOYSA-N
Synonyms
Methyl 3-(4-Ethynylphenyl)propanoate RefChem:814883 828-933-6 MFCD26398532 SCHEMBL516523

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
54.71
TPSA
26.3

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
2.6
Consensus LogP
1.98
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.61

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): 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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