![CAS 1006442-29-0 1-[4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1006442-29-0.gif)
CAS RN: 1006442-29-0
1-[4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260306 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1006442-29-0
- Purity/Analytical Methods: >99.0%
1006442-29-0 / [4-(4-chloropyrazol-1-yl)phenyl]methanamine
(4-(4-Chloro-1H-pyrazol-1-yl)phenyl)methanamine | [4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine | 1-[4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine
Basic Information
CAS
1006442-29-0
Multi CAS
No
Molecular Formula
C10H10ClN3
Molecular Weight
207.660000
Exact Mass
207.056325
SMILES
C1=CC(=CC=C1CN)N2C=C(C=N2)Cl
InChI
InChI=1S/C10H10ClN3/c11-9-6-13-14(7-9)10-3-1-8(5-12)2-4-10/h1-4,6-7H,5,12H2
InChIKey
RRPBVAZFGFIHSP-UHFFFAOYSA-N
Synonyms
(4-(4-Chloro-1H-pyrazol-1-yl)phenyl)methanamine
[4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine
1-[4-(4-chloro-1H-pyrazol-1-yl)phenyl]methanamine
MFCD08558990
[4-(4-chloropyrazol-1-yl)phenyl]methanamine
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.47
TPSA
43.84
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
1.4
Consensus LogP
1.71
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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