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CAS 21304-39-2 3-4-diaminoacetophenone molecular structure lightbox
CAS RN: 21304-39-2

3-4-diaminoacetophenone

  • Product code: SSC-101734
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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: 0.1g
  • 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 21304-39-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

21304-39-2 / 1-(3,4-diaminophenyl)ethanone

Standard CAS: 21304-39-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21304-39-2
Multi CAS
No
Molecular Formula
C8H10N2O
Molecular Weight
150.180000
Exact Mass
150.079313
SMILES
CC(=O)C1=CC(=C(C=C1)N)N
InChI
InChI=1S/C8H10N2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,9-10H2,1H3
InChIKey
FFVSGYAQHXJFAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.27
TPSA
69.11

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.3
Consensus LogP
0.76
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-2.89

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

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