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CAS 103030-08-6 3-METHYL-6-NITROCOUMARIN molecular structure lightbox
CAS RN: 103030-08-6

3-METHYL-6-NITROCOUMARIN

  • Product code: SSC-004462
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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 103030-08-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

103030-08-6 / 3-methyl-6-nitrochromen-2-one

3-Methyl-6-nitrocoumarin | DTXSID70371698 | RefChem:280996

Standard CAS: 103030-08-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103030-08-6
Multi CAS
Yes
Molecular Formula
C10H7NO4
Molecular Weight
205.170000
Exact Mass
205.037508
SMILES
CC1=CC2=C(C=CC(=C2)[N+](=O)[O-])OC1=O
InChI
InChI=1S/C10H7NO4/c1-6-4-7-5-8(11(13)14)2-3-9(7)15-10(6)12/h2-5H,1H3
InChIKey
PWANMOIIIMORBV-UHFFFAOYSA-N
Synonyms
3-Methyl-6-nitrocoumarin DTXSID70371698 RefChem:280996 DTXCID80322732 827-041-4

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.88
TPSA
73.35

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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