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CAS 1111237-78-5 4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde molecular structure lightbox
CAS RN: 1111237-78-5

4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260524 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1111237-78-5
  • Purity/Analytical Methods: >99.0%
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1111237-78-5 / 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde | MFCD20686780 | 4-chloro-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Standard CAS: 1111237-78-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1111237-78-5
Multi CAS
No
Molecular Formula
C8H6ClN3O
Molecular Weight
195.600000
Exact Mass
195.019940
SMILES
CC1=NC2=C(C(=CN2)C=O)C(=N1)Cl
InChI
InChI=1S/C8H6ClN3O/c1-4-11-7(9)6-5(3-13)2-10-8(6)12-4/h2-3H,1H3,(H,10,11,12)
InChIKey
WAZHDVOABNACGN-UHFFFAOYSA-N
Synonyms
4-Chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde MFCD20686780 4-chloro-2-methyl-1H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde SCHEMBL13215451 DTXSID20732033

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.02
TPSA
58.64

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

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