CAS RN: 1694-09-3
Acid Violet 49
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: ICTA0593
1694-09-3 / Acid Violet 49
Basic Information
CAS
1694-09-3
Multi CAS
No
Molecular Formula
C39H41N3NaO6S2
Molecular Weight
734.900000
Exact Mass
734.233448
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na]
InChI
InChI=1S/C39H41N3O6S2.Na/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48;/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48);
InChIKey
WTIXYDSCBZQJIC-UHFFFAOYSA-N
Physical Properties
Melting Point
473 to 482 °F (decomposes) (NTP, 1992)
Physical Description
Benzyl violet 4b is a fine black powder. (NTP, 1992)
Solid; [HSDB] Black solid; [CAMEO]
Appearance
FINE POWDER
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
51
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
1
Molar refractivity
204.17
TPSA
121.06
LogP / Solubility
WLOGP
6.15
MLOGP
5.48
XLogP3
6.15
Consensus LogP
5.93
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-10.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Health Hazard
Acute Toxic
Environmental Hazard
Corrosive
Signal
Warning
Danger
GHS Hazard Statements
H351: Suspected of causing cancer [Warning Carcinogenicity]
H301 (38.4%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (38.4%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
H373 (38.4%): 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, P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P318, P319, P321, P330, P361+P364, P391, P405, and P501
P203, P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P318, P321, P330, P405, and P501
