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CAS 1007462-48-7 AKOS PAO-0693 molecular structure lightbox
CAS RN: 1007462-48-7

AKOS PAO-0693

  • Product code: SSC-001453
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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: 5g
  • 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 1007462-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1007462-48-7 / 2-(1,3,5-trimethylpyrazol-4-yl)ethanol

2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol | RefChem:462624 | 959-817-4

Standard CAS: 1007462-48-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007462-48-7
Multi CAS
No
Molecular Formula
C8H14N2O
Molecular Weight
154.210000
Exact Mass
154.110613
SMILES
CC1=C(C(=NN1C)C)CCO
InChI
InChI=1S/C8H14N2O/c1-6-8(4-5-11)7(2)10(3)9-6/h11H,4-5H2,1-3H3
InChIKey
QESMYIFDOLAREQ-UHFFFAOYSA-N
Synonyms
2-(trimethyl-1H-pyrazol-4-yl)ethan-1-ol RefChem:462624 959-817-4 2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanol 2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-ethanol

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.47
TPSA
38.05

LogP / Solubility

WLOGP
0.57
MLOGP
0.5
XLogP3
0.6
Consensus LogP
0.56
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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