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CAS 128427-25-8 (S)-3-METHYL-1,4-DIAZEPAN-2-ONE molecular structure lightbox
CAS RN: 128427-25-8

(S)-3-METHYL-1,4-DIAZEPAN-2-ONE

  • Product code: SSC-035717
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 128427-25-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 2 In Stock Hong Kong Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Beijing Inquiry

128427-25-8 / (3S)-3-methyl-1,4-diazepan-2-one

Standard CAS: 128427-25-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
128427-25-8
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
SMILES
C[C@H]1C(=O)NCCCN1
InChI
InChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey
PPFMWEFKLWLFKX-YFKPBYRVSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.09
TPSA
41.13

LogP / Solubility

WLOGP
-0.52
MLOGP
-0.46
XLogP3
-0.3
Consensus LogP
-0.43
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): 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+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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