CAS RN: 10313-60-7
(3,4-DiMethoxyphenyl)acetyl chloride
Product Availability
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4 package records2 with current stock1 grade group
- Product code: LIND921098
10313-60-7 / 2-(3,4-dimethoxyphenyl)acetyl chloride
(3,4-Dimethoxyphenyl)acetyl chloride | DTXSID60394078 | RefChem:207384
Basic Information
CAS
10313-60-7
Multi CAS
No
Molecular Formula
C10H11ClO3
Molecular Weight
214.640000
Exact Mass
214.039672
SMILES
COC1=C(C=C(C=C1)CC(=O)Cl)OC
InChI
InChI=1S/C10H11ClO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3
InChIKey
QBJIMTPENIGDOG-UHFFFAOYSA-N
Synonyms
(3,4-Dimethoxyphenyl)acetyl chloride
DTXSID60394078
RefChem:207384
DTXCID20344938
628-972-7
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
54.11
TPSA
35.53
LogP / Solubility
WLOGP
2.01
MLOGP
1.77
XLogP3
1.9
Consensus LogP
1.89
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501
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