![CAS 29711-79-3 4-Dimethylamino-1-naphthyl Isothiocyanate [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d1669-jpgcontextbwfzdgvyfhjvb3r8ndm0mdb8aw1hz2uvanblz3xozmevadkylzg5mjk5mtewndyxnzqvrde2njkuanbnfgmwyze2zme1ytbjzthlyjk2ngq5yjdhmtbhnjmwzwe2nmyyngflogfjzwm1mdmymwm1ndkxmjczzdk2yze5yty.jpeg)
CAS RN: 29711-79-3
4-Dimethylamino-1-naphthyl Isothiocyanate [for HPLC Labeling]
- Product code: SSC-132806
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
29711-79-3 / 4-isothiocyanato-N,N-dimethylnaphthalen-1-amine
Basic Information
CAS
29711-79-3
Multi CAS
Yes
Molecular Formula
C13H12N2S
Molecular Weight
228.310000
Exact Mass
228.072120
InChI
InChI=1S/C13H12N2S/c1-15(2)13-8-7-12(14-9-16)10-5-3-4-6-11(10)13/h3-8H,1-2H3
InChIKey
SMZHGTXTWIAKGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.96
TPSA
15.6
LogP / Solubility
WLOGP
3.64
MLOGP
3.21
XLogP3
4.5
Consensus LogP
3.78
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly 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)
-1.53
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
Customers Also Viewed
-
-
2,3,4,6-Tetra-O-benzoyl-β-D-glucopyranosyl Isothiocyanate [for HPLC Labeling]
- CAS RN: 132413-50-4
- Product Code: ICTA5515
- Purity/Analytical method: >98.0%(HPLC)
-
Dansylamino-PITC [Fluorescent Coupling Reagent for Edman Degradation]
- CAS RN: 102417-94-7
- Product Code: ICTA5354
- Purity/Analytical method: >98.0%(HPLC)(N)
-
(S)-(+)-DBD-Py-NCS [=(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling]
- CAS RN: 163927-32-0
- Product Code: ICTA5569
- Purity/Analytical method: >98.0%(HPLC)
-
(R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination]
- CAS RN: 163927-29-5
- Product Code: ICTA5577
- Purity/Analytical method: >98.0%(HPLC)
-
DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation]
- CAS RN: 147611-81-2
- Product Code: ICTA5575
![CAS 132413-50-4 2,3,4,6-Tetra-O-benzoyl-β-D-glucopyranosyl Isothiocyanate [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5515-jpgcontextbwfzdgvyfhjvb3r8mzuxmdr8aw1hz2uvanblz3xomwuvagzhlzg5mjg1mtyyndm0odyvqtu1mtuuanbnfgewmwflogqxnjdmnzfmnwzhotzmodflnduynjewotnkzjk0mzg4mwi0nmrlmzvhyjc3mzi1n2zjnjcymjjinzu.jpeg)
![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 163927-32-0 (S)-(+)-DBD-Py-NCS [=(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5569-jpgcontextbwfzdgvyfhjvb3r8mzcwotv8aw1hz2uvanblz3xozwqvadg3lzg5mjg1mtc4mtyzntavqtu1njkuanbnfge3zddkmwvjmmyzmjczy2m1nwe0otq1y2i1zwq3mtbmmwjkzgjhodg5ndlkyjhkzwi3ywewzgnkntdhyzcyodc.jpeg)
![CAS 163927-29-5 (R)-(-)-NBD-Py-NCS [=(R)-(-)-4-(3-Isothiocyanatopyrrolidin-1-yl)-7-nitro-2,1,3-benzoxadiazole] [HPLC Labeling Reagent for e.e. Determination] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5577-jpgcontextbwfzdgvyfhjvb3r8mzmymdr8aw1hz2uvanblz3xoztivadjllzg5mjg1mtgznda2mzgvqtu1nzcuanbnfgy1ntziodyzothimjcwm2qzyty3ymfjnzg3m2nkztexodrkmjq0ntk2zwfinzgxm2y5ndrizjc5nthhmdc2nja.jpeg)
![CAS 147611-81-2 DBD-NCS [=4-(N,N-Dimethylaminosulfonyl)-7-isothiocyanato-2,1,3-benzoxadiazole] [for HPLC Labeling and Edman Degradation] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5575-jpgcontextbwfzdgvyfhjvb3r8nde3ntl8aw1hz2uvanblz3xoyjqvadmylzg5mjg1mtgymdk1njyvqtu1nzuuanbnfguznmmzm2qzmdqynti3nzjlmzk1ytlkytu0ytm0zjczmwjhndm5yjc2oddmntriytllmwyxmjbhmdzmzdnintq.jpeg)