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CAS 2617-78-9 N-(4-BROMOPHENYL)FORMAMIDE 97 molecular structure lightbox
CAS RN: 2617-78-9

N-(4-BROMOPHENYL)FORMAMIDE 97

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2617-78-9
  • Purity/Analytical Methods: >99.0%
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2617-78-9 / N-(4-bromophenyl)formamide

Standard CAS: 2617-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2617-78-9
Multi CAS
No
Molecular Formula
C7H6BrNO
Molecular Weight
200.030000
Exact Mass
198.963280
SMILES
C1=CC(=CC=C1NC=O)Br
InChI
InChI=1S/C7H6BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
InChIKey
PYHXNHQAVPSOKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.83
TPSA
29.1

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.1
Consensus LogP
1.97
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.51

Drug-likeness / Medicinal Chemistry

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

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