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CAS 1133-42-2 1-METHYL-3,4-DIHYDRO-1H-1,4-BENZODIAZEPINE-2,5-DIONE molecular structure lightbox
CAS RN: 1133-42-2

1-METHYL-3,4-DIHYDRO-1H-1,4-BENZODIAZEPINE-2,5-DIONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1133-42-2
  • Purity/Analytical Methods: >99.0%
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1133-42-2 / 1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione | RefChem:433940 | 889-969-6

Standard CAS: 1133-42-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1133-42-2
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CN1C(=O)CNC(=O)C2=CC=CC=C21
InChI
InChI=1S/C10H10N2O2/c1-12-8-5-3-2-4-7(8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)
InChIKey
MUESRUHFMTYDIT-UHFFFAOYSA-N
Synonyms
1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione RefChem:433940 889-969-6 1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione 1-Methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.19
TPSA
49.41

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.22
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)
-3.6

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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