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CAS 1422535-52-1 T-3775440 hydrochloride molecular structure lightbox
CAS RN: 1422535-52-1

T-3775440 hydrochloride

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260217 5mg / 10mg Out of stock 5-7 business days Inquiry
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Batchno.20260206 1ml In stock Inquiry
  • Product code: starshine_CAS1422535-52-1
  • Purity/Analytical Methods: >99.0%
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1422535-52-1 / N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-1-methylpyrazole-4-carboxamide;hydrochloride

Standard CAS: 1422535-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422535-52-1
Multi CAS
No
Molecular Formula
C18H23ClN4O
Molecular Weight
346.900000
Exact Mass
346.156039
SMILES
CN1C=C(C=N1)C(=O)NC2=CC=C(C=C2)[C@@H]3C[C@H]3NCC4CC4.Cl
InChI
InChI=1S/C18H22N4O.ClH/c1-22-11-14(10-20-22)18(23)21-15-6-4-13(5-7-15)16-8-17(16)19-9-12-2-3-12;/h4-7,10-12,16-17,19H,2-3,8-9H2,1H3,(H,21,23);1H/t16-,17+;/m0./s1
InChIKey
XYFPAGOQZFSLFH-MCJVGQIASA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
96.72
TPSA
58.95

LogP / Solubility

WLOGP
2.95
MLOGP
2.61
XLogP3
2.95
Consensus LogP
2.84
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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