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Biotin Peg2 Amine
CAS: 138529-46-1 | C16H30N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138529-46-1
Molecular Formula:
C16H30N4O4S
Molecular Mass:
374.51 g/mol
Names and Synonyms:
Biotin Peg2 Amine
1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)-
1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]-
(3aS,4S,6aR)-N-[2-[2-(2-Aminoethoxy)ethoxy]ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
Biotinyl-3,6-dioxaoctanediamine
Biotin-DADOO
EZ-Link Amine-PEO2-Biotin
(+)-Biotinyl-3,6-dioxaoctanediamine
Identifiers:
SMILES:
NCCOCCOCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI:
InChI=1S/C16H30N4O4S/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
Key Properties
Melting Point
109-110 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.51 g/mol | CAS Common Chemistry |
| 374.507 g/mol | RDKit | |
| 374.19877644 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biotin_PEG2_amine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCOCCOCCN)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H30N4O4S/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWISPDYGRSGXME-YDHLFZDLSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | (+)-Biotinyl-3,6-dioxaoctanediamine | CAS Common Chemistry |
| Biotin PEG2 amine | CAS Common Chemistry | |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.69000000000001 Ų | RDKit |
| LogP | 0.8650000000000018 | RDKit |
| Molar Refractivity | 101.11270000000006 | RDKit |
