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CAS 10113-40-3 N-(2 5-DIMETHYLPHENYL)FORMAMIDE 97 molecular structure lightbox
CAS RN: 10113-40-3

N-(2 5-DIMETHYLPHENYL)FORMAMIDE 97

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10113-40-3
  • Purity/Analytical Methods: >99.0%
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10113-40-3 / N-(2,5-dimethylphenyl)formamide

N-(2,5-Dimethylphenyl)formamide | DTXSID80324357 | RefChem:824101

Standard CAS: 10113-40-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10113-40-3
Multi CAS
No
Molecular Formula
C9H11NO
Molecular Weight
149.190000
Exact Mass
149.084064
SMILES
CC1=CC(=C(C=C1)C)NC=O
InChI
InChI=1S/C9H11NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-6H,1-2H3,(H,10,11)
InChIKey
MVFXOAIGZVRARG-UHFFFAOYSA-N
Synonyms
N-(2,5-Dimethylphenyl)formamide DTXSID80324357 RefChem:824101 DTXCID60275474 634-437-9

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.6
TPSA
29.1

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.5
Consensus LogP
1.67
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.3

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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