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CAS 152873-64-8 2-Propenal, 3-(diethylaMino)-2-fluoro-, (2Z)- molecular structure lightbox
CAS RN: 152873-64-8

2-Propenal, 3-(diethylaMino)-2-fluoro-, (2Z)-

  • Product code: SSC-062539
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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 152873-64-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

152873-64-8 / (Z)-3-(diethylamino)-2-fluoroprop-2-enal

Standard CAS: 152873-64-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152873-64-8
Multi CAS
No
Molecular Formula
C7H12FNO
Molecular Weight
145.170000
Exact Mass
145.090292
SMILES
CCN(CC)/C=C(/C=O)\F
InChI
InChI=1S/C7H12FNO/c1-3-9(4-2)5-7(8)6-10/h5-6H,3-4H2,1-2H3/b7-5-
InChIKey
DBQGWMLUZOCKAE-ALCCZGGFSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
38.18
TPSA
20.31

LogP / Solubility

WLOGP
1.34
MLOGP
1.17
XLogP3
1.1
Consensus LogP
1.2
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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)
-2.66

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)
Corrosive Irritant Acute Toxic
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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