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CAS 1263279-98-6 1-cyclopropyl-5-nitro-2-phenyl-1H-benzo[d]iMidazole, 97%(HPLC) molecular structure lightbox
CAS RN: 1263279-98-6

1-cyclopropyl-5-nitro-2-phenyl-1H-benzo[d]iMidazole, 97%(HPLC)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINH926533
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1263279-98-6 / 1-cyclopropyl-5-nitro-2-phenylbenzimidazole

Standard CAS: 1263279-98-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263279-98-6
Multi CAS
No
Molecular Formula
C16H13N3O2
Molecular Weight
279.290000
Exact Mass
279.100777
SMILES
C1CC1N2C3=C(C=C(C=C3)[N+](=O)[O-])N=C2C4=CC=CC=C4
InChI
InChI=1S/C16H13N3O2/c20-19(21)13-8-9-15-14(10-13)17-16(18(15)12-6-7-12)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2
InChIKey
YFAWQIOGYSXGDP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
80.09
TPSA
60.96

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
3.4
Consensus LogP
3.61
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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