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CAS 1000895-40-8 5-(2-PHENYLETHYL)-1H-PYRAZOL-3-AMINE molecular structure lightbox
CAS RN: 1000895-40-8

5-(2-PHENYLETHYL)-1H-PYRAZOL-3-AMINE

  • Product code: SSC-000391
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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: ≥97%
  • 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 1000895-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1000895-40-8 / 5-(2-phenylethyl)-1H-pyrazol-3-amine

1000895-40-8 | 5-(2-PHENYLETHYL)-1H-PYRAZOL-3-AMINE | DTXSID20652904

Standard CAS: 1000895-40-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000895-40-8
Multi CAS
Yes
Molecular Formula
C11H13N3
Molecular Weight
187.240000
Exact Mass
187.110947
SMILES
C1=CC=C(C=C1)CCC2=CC(=NN2)N
InChI
InChI=1S/C11H13N3/c12-11-8-10(13-14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,12,13,14)
InChIKey
XRFRSAFQLGCWFY-UHFFFAOYSA-N
Synonyms
1000895-40-8 5-(2-PHENYLETHYL)-1H-PYRAZOL-3-AMINE DTXSID20652904 RefChem:299553 DTXCID80603654

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.85
TPSA
54.7

LogP / Solubility

WLOGP
1.78
MLOGP
1.56
XLogP3
2.1
Consensus LogP
1.81
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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