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CAS 1884712-55-3 (R)-6-BROMO-4-METHYL-4,5-DIHYDRO-1H-BENZO[B][1,4]DIAZEPIN-2(3H)-ONE molecular structure lightbox
CAS RN: 1884712-55-3

(R)-6-BROMO-4-METHYL-4,5-DIHYDRO-1H-BENZO[B][1,4]DIAZEPIN-2(3H)-ONE

  • Product code: SSC-087707
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1884712-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shanghai Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry

1884712-55-3 / (4R)-6-bromo-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

Standard CAS: 1884712-55-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1884712-55-3
Multi CAS
No
Molecular Formula
C10H11BrN2O
Molecular Weight
255.110000
Exact Mass
254.005480
SMILES
C[C@@H]1CC(=O)NC2=C(N1)C(=CC=C2)Br
InChI
InChI=1S/C10H11BrN2O/c1-6-5-9(14)13-8-4-2-3-7(11)10(8)12-6/h2-4,6,12H,5H2,1H3,(H,13,14)/t6-/m1/s1
InChIKey
PKBGRARKNVLDTQ-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.47
TPSA
41.13

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
1.9
Consensus LogP
2.26
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

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

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