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CAS 129-15-7 2-methyl-1-nitroanthraquinone molecular structure lightbox
CAS RN: 129-15-7

2-methyl-1-nitroanthraquinone

  • Product code: SSC-036181
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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 129-15-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

129-15-7 / 2-methyl-1-nitroanthracene-9,10-dione

Standard CAS: 129-15-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
129-15-7
Multi CAS
No
Molecular Formula
C15H9NO4
Molecular Weight
267.240000
Exact Mass
267.053158
SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]
InChI
InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3
InChIKey
FYXKXZFTZBYYNP-UHFFFAOYSA-N

Physical Properties

Melting Point
518 to 520 °F (NTP, 1992) 270-271 °C
Physical Description
2-methyl-1-nitroanthraquinone appears as pale yellow needles or light yellow solid. (NTP, 1992) Pale yellow solid; [HSDB]
Appearance
PALE-YELLOW NEEDLES
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
71.14
TPSA
77.28

LogP / Solubility

WLOGP
2.68
MLOGP
2.37
XLogP3
3.1
Consensus LogP
2.72
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H351: Suspected of causing cancer [Warning Carcinogenicity] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P280, P318, P405, and P501 P203, P260, P280, P318, P319, P405, and P501

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