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CAS 1015856-63-9 ALACHLOR-D13 molecular structure lightbox
CAS RN: 1015856-63-9

ALACHLOR-D13

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  • Product code: starshine_CAS1015856-63-9
  • Purity/Analytical Methods: >99.0%
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1015856-63-9 / 2-chloro-N-(methoxymethyl)-N-[3,4,5-trideuterio-2,6-bis(1,1,2,2,2-pentadeuterioethyl)phenyl]acetamide

Alachlor-d13 | 2-chloro-N-(methoxymethyl)-N-[3,4,5-trideuterio-2,6-bis(1,1,2,2,2-pentadeuterioethyl)phenyl]acetamide | Alachlor D13 (2,6-diethylphenyl D13)

Standard CAS: 1015856-63-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1015856-63-9
Multi CAS
Yes
Molecular Formula
C14H20ClNO2
Molecular Weight
282.840000
Exact Mass
282.199854
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C([2H])([2H])C([2H])([2H])[2H])N(COC)C(=O)CCl)C([2H])([2H])C([2H])([2H])[2H])[2H]
InChI
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3/i1D3,2D3,4D2,5D2,6D,7D,8D
InChIKey
XCSGPAVHZFQHGE-PTKGBVOGSA-N
Synonyms
Alachlor-d13 2-chloro-N-(methoxymethyl)-N-[3,4,5-trideuterio-2,6-bis(1,1,2,2,2-pentadeuterioethyl)phenyl]acetamide Alachlor D13 (2,6-diethylphenyl D13) Acetamide, 2-chloro-N-[2,6-di(ethyl-1,1,2,2,2-d5)phenyl-3,4,5-d3]-N-(methoxymethyl)- Alachlor-d13 (2,6-diethylphenyl-d13)

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
75.28
TPSA
29.54

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.5
Consensus LogP
3.04
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P391, P405, and P501

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