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CAS 1049741-55-0 4-(2-HYDROXYETHYLAMINO)-2-(4-METHOXYPHENYLAMINO)-PYRIMIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1049741-55-0

4-(2-HYDROXYETHYLAMINO)-2-(4-METHOXYPHENYLAMINO)-PYRIMIDINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1049741-55-0
  • Purity/Analytical Methods: >99.0%
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1049741-55-0 / 2-[[2-(4-methoxyanilino)pyrimidin-4-yl]amino]ethanol;hydrochloride

Cardiogenol C hydrochloride | RefChem:574665 | 635-727-8

Standard CAS: 1049741-55-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049741-55-0
Multi CAS
Yes
Molecular Formula
C13H17ClN4O2
Molecular Weight
296.750000
Exact Mass
296.104004
SMILES
COC1=CC=C(C=C1)NC2=NC=CC(=N2)NCCO.Cl
InChI
InChI=1S/C13H16N4O2.ClH/c1-19-11-4-2-10(3-5-11)16-13-15-7-6-12(17-13)14-8-9-18;/h2-7,18H,8-9H2,1H3,(H2,14,15,16,17);1H
InChIKey
QQAHYSZVJLHCNA-UHFFFAOYSA-N
Synonyms
Cardiogenol C hydrochloride RefChem:574665 635-727-8 Cardiogenol C (hydrochloride) Cardiogenol C HCl

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.13
TPSA
79.3

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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