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CAS 1060815-92-0 4-Chloro-5-iodo-2-Methyl-7H-pyrrolo[2,3-d]pyriMidine molecular structure lightbox
CAS RN: 1060815-92-0

4-Chloro-5-iodo-2-Methyl-7H-pyrrolo[2,3-d]pyriMidine

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  • Product code: starshine_CAS1060815-92-0
  • Purity/Analytical Methods: >99.0%
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1060815-92-0 / 4-chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-Chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine | DTXSID00735305 | 4-Chloro-5-iodo-2-methyl-7H-pyrrolo(2,3-d)pyrimidine

Standard CAS: 1060815-92-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1060815-92-0
Multi CAS
No
Molecular Formula
C7H5ClIN3
Molecular Weight
293.490000
Exact Mass
292.921670
SMILES
CC1=NC2=C(C(=CN2)I)C(=N1)Cl
InChI
InChI=1S/C7H5ClIN3/c1-3-11-6(8)5-4(9)2-10-7(5)12-3/h2H,1H3,(H,10,11,12)
InChIKey
PLKRSMDMXVKCAM-UHFFFAOYSA-N
Synonyms
4-Chloro-5-iodo-2-methyl-7H-pyrrolo[2,3-d]pyrimidine DTXSID00735305 4-Chloro-5-iodo-2-methyl-7H-pyrrolo(2,3-d)pyrimidine RefChem:291752 DTXCID40686049

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.35
TPSA
41.57

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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