Back to Search
N-(Benzyloxycarbonyl)-6-Aminohexanoic Acid
CAS: 1947-00-8 | C14H19NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1947-00-8
Molecular Formula:
C14H19NO4
Molecular Mass:
265.31 g/mol
Names and Synonyms:
N-(Benzyloxycarbonyl)-6-Aminohexanoic Acid
Hexanoic acid, 6-[[(phenylmethoxy)carbonyl]amino]-
Hexanoic acid, 6-(carboxyamino)-, N-benzyl ester
6-[[(Phenylmethoxy)carbonyl]amino]hexanoic acid
Carbobenzoxy-ε-aminocaproic acid
N-(Carbobenzoxy)-6-aminocaproic acid
6-[(Benzyloxycarbonyl)amino]hexanoic acid
N-(Benzyloxycarbonyl)-6-aminocaproic acid
N-(Benzyloxycarbonyl)-ε-aminocaproic acid
N-Carbobenzoxy-ε-aminohexanoic acid
6-(Benzyloxycarbonylamino)caproic acid
6-(N-Benzyloxycarbonylamino)hexanoic acid
N-(Benzyloxycarbonyl)-6-aminohexanoic acid
6-(N-Carbobenzyloxyamino)hexanoic acid
NSC 92812
VIB 197
6-[(Carbobenzyloxy)amino]caproic acid
Identifiers:
SMILES:
O=C(O)CCCCCN=C(O)OCc1ccccc1
InChI:
InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)
Key Properties
Melting Point
55 °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 | 265.31 g/mol | CAS Common Chemistry |
| 265.309 g/mol | RDKit | |
| 265.131408088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC(=O)OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=RXQDBVWDABAAHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55 °C | CAS Common Chemistry |
| Name | N-(Benzyloxycarbonyl)-6-aminohexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.7622000000000018 | RDKit |
| Molar Refractivity | 72.26560000000005 | RDKit |
