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CAS 1177321-94-6 1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde molecular structure lightbox
CAS RN: 1177321-94-6

1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

  • Product code: SSC-017576
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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 1177321-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1177321-94-6 / 1-(2-hydroxyethyl)-3-methylpyrazole-4-carbaldehyde

1-(2-Hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde | RefChem:422243 | 827-827-7

Standard CAS: 1177321-94-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177321-94-6
Multi CAS
No
Molecular Formula
C7H10N2O2
Molecular Weight
154.170000
Exact Mass
154.074228
SMILES
CC1=NN(C=C1C=O)CCO
InChI
InChI=1S/C7H10N2O2/c1-6-7(5-11)4-9(8-6)2-3-10/h4-5,10H,2-3H2,1H3
InChIKey
QUSLPCAYDROTTE-UHFFFAOYSA-N
Synonyms
1-(2-Hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde RefChem:422243 827-827-7 MFCD09864400 1-(2-hydroxyethyl)-3-methylpyrazole-4-carbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.44
TPSA
55.12

LogP / Solubility

MLOGP
-0.01
XLogP3
-0.7
Consensus LogP
-0.24
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.02
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)
-3.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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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