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: 5g, 10g, 1g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
110104-60-4 / methyl (E)-4-chloro-3-methoxybut-2-enoate
2-Butenoic acid, 4-chloro-3-methoxy-, methyl ester | RefChem:257950 | methyl 4-chloro-3-methoxybut-2-enoate
Basic Information
CAS
110104-60-4
Multi CAS
Yes
Molecular Formula
C6H9ClO3
Molecular Weight
164.590000
Exact Mass
164.024022
SMILES
CO/C(=C/C(=O)OC)/CCl
InChI
InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3/b5-3+
InChIKey
JNYMRXDQVPIONI-HWKANZROSA-N
Synonyms
2-Butenoic acid, 4-chloro-3-methoxy-, methyl ester
RefChem:257950
methyl 4-chloro-3-methoxybut-2-enoate
methyl 4-chloro-3-methoxy-but-2-enoate
SCHEMBL589408
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
37.83
TPSA
35.53
LogP / Solubility
WLOGP
0.93
MLOGP
0.81
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.06
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)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501
