CAS RN: 1107604-11-4
C-(1-BENZYL-1H-PYRAZOL-4-YL)-METHYLAMINE HYDROCHLORIDE
- Product code: SSC-011702
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1107604-11-4 / (1-benzylpyrazol-4-yl)methanamine;hydrochloride
C-(1-BENZYL-1H-PYRAZOL-4-YL)-METHYLAMINE HYDROCHLORIDE | MFCD06739004 | (1-benzylpyrazol-4-yl)methanamine;hydrochloride
Basic Information
CAS
1107604-11-4
Multi CAS
No
Molecular Formula
C11H14ClN3
Molecular Weight
223.700000
Exact Mass
223.087625
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)CN.Cl
InChI
InChI=1S/C11H13N3.ClH/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10;/h1-5,7,9H,6,8,12H2;1H
InChIKey
JMALFIQRGBHOSS-UHFFFAOYSA-N
Synonyms
C-(1-BENZYL-1H-PYRAZOL-4-YL)-METHYLAMINE HYDROCHLORIDE
MFCD06739004
(1-benzylpyrazol-4-yl)methanamine;hydrochloride
[(1-Benzyl-1H-pyrazol-4-yl)methyl]amine hydrochloride
(1-BENZYL-1H-PYRAZOL-4-YL)METHANAMINE HYDROCHLORIDE
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.91
TPSA
43.84
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.8
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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