![CAS 102417-94-7 Dansylamino-PITC [Fluorescent Coupling Reagent for Edman Degradation] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5354-jpgcontextbwfzdgvyfhjvb3r8mze3mtz8aw1hz2uvanblz3xoyjqvadhjlzg5mjg1mtuxmjkznzqvqtuzntquanbnfdy1ymm0mjayodewzmyyndlhndrhmtq5ztbhowuxmgnjogrmnjcwmdfiodzhndu0nwnjngrlnwy4ywmzodzlnju.jpeg)
CAS RN: 102417-94-7
Dansylamino-PITC [Fluorescent Coupling Reagent for Edman Degradation]
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTA5354
- Purity/Analytical Methods: >98.0%(HPLC)(N)
102417-94-7 / 5-(dimethylamino)-N-(4-isothiocyanatophenyl)naphthalene-1-sulfonamide
Dansylamino-pitc | 4-(N-1-Dimethylaminonaphthalene-5-sulfonylamino)phenyl isothiocyanate | Dnsapitc
Basic Information
CAS
102417-94-7
Multi CAS
Yes
Molecular Formula
C19H17N3O2S2
Molecular Weight
383.500000
Exact Mass
383.076219
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)N=C=S
InChI
InChI=1S/C19H17N3O2S2/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)26(23,24)21-15-11-9-14(10-12-15)20-13-25/h3-12,21H,1-2H3
InChIKey
MZGXHCHKGRQLHR-UHFFFAOYSA-N
Synonyms
Dansylamino-pitc
4-(N-1-Dimethylaminonaphthalene-5-sulfonylamino)phenyl isothiocyanate
Dnsapitc
DTXSID60145062
RefChem:516489
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.21
TPSA
61.77
LogP / Solubility
WLOGP
4.44
MLOGP
3.93
XLogP3
5.4
Consensus LogP
4.59
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501
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