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CAS 1133-49-9 1-CHLOROMETHYL-2,3,4-TRIMETHOXYBENZENE molecular structure lightbox
CAS RN: 1133-49-9

1-CHLOROMETHYL-2,3,4-TRIMETHOXYBENZENE

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Batchno.20260619 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1133-49-9
  • Purity/Analytical Methods: >99.0%
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1133-49-9 / 1-(chloromethyl)-2,3,4-trimethoxybenzene

Toluene, alpha-chloro-2,3,4-trimethoxy- | alpha-Chloro-2,3,4-trimethoxytoluene | DTXSID40150351

Standard CAS: 1133-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1133-49-9
Multi CAS
Yes
Molecular Formula
C10H13ClO3
Molecular Weight
216.660000
Exact Mass
216.055322
SMILES
COC1=C(C(=C(C=C1)CCl)OC)OC
InChI
InChI=1S/C10H13ClO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
InChIKey
HEAQHTKDZPKODU-UHFFFAOYSA-N
Synonyms
Toluene, alpha-chloro-2,3,4-trimethoxy- alpha-Chloro-2,3,4-trimethoxytoluene DTXSID40150351 NSC 127395 RefChem:385658

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
55.66
TPSA
27.69

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.3

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

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