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CAS 1018-71-9 PYRROLNITRIN molecular structure lightbox
CAS RN: 1018-71-9

PYRROLNITRIN

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  • Product code: starshine_CAS1018-71-9
  • Purity/Analytical Methods: >99.0%
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1018-71-9 / 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole

Pyrrolnitrin | Pyrrolnitrine | Pyroace

Standard CAS: 1018-71-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1018-71-9
Multi CAS
Yes
Molecular Formula
C10H6Cl2N2O2
Molecular Weight
257.070000
Exact Mass
255.980633
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl
InChI
InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
InChIKey
QJBZDBLBQWFTPZ-UHFFFAOYSA-N
Synonyms
Pyrrolnitrin Pyrrolnitrine Pyroace Pirrolnitrina 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.9
TPSA
58.93

LogP / Solubility

WLOGP
3.9
MLOGP
3.44
XLogP3
4.4
Consensus LogP
3.91
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
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)
-1.52

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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