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CAS 1170903-85-1 (1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride molecular structure lightbox
CAS RN: 1170903-85-1

(1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride

  • Product code: SSC-016924
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1170903-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1170903-85-1 / (1-phenylpyrazol-3-yl)methanamine;hydrochloride

(1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride | MFCD12197097 | (1-phenylpyrazol-3-yl)methanamine;hydrochloride

Standard CAS: 1170903-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1170903-85-1
Multi CAS
No
Molecular Formula
C10H12ClN3
Molecular Weight
209.670000
Exact Mass
209.071975
SMILES
C1=CC=C(C=C1)N2C=CC(=N2)CN.Cl
InChI
InChI=1S/C10H11N3.ClH/c11-8-9-6-7-13(12-9)10-4-2-1-3-5-10;/h1-7H,8,11H2;1H
InChIKey
CKSXHTRRDJIGIE-UHFFFAOYSA-N
Synonyms
(1-phenyl-1H-pyrazol-3-yl)methanamine hydrochloride MFCD12197097 (1-phenylpyrazol-3-yl)methanamine;hydrochloride (1-Phenyl-1H-pyrazol-3-yl)methanamine HCl 1-Phenyl-1H-pyrazole-3-methanamine hydrochloride

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
58.7
TPSA
43.84

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.75
Consensus LogP
1.68
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.75

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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