Z-ARG(NO2)-OH
- Iupac Name：(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
- CAS No.: 2304-98-5
- Molecular Weight：353.335
- Modify Date.: 2022-11-29 09:16
- Introduction:
White powder
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1. Names and Identifiers
- 1.1 Name
- Z-ARG(NO2)-OH
- 1.2 CAS No.
- 2304-98-5
- 1.3 CID
- 12695023
- 1.4 EINECS(EC#)
- 218-970-0
- 1.5 Molecular Formula
- C14H19N5O6 (isomer)
- 1.6 Inchi
- InChI=1S/C14H19N5O6/c15-13(18-19(23)24)16-8-4-7-11(12(20)21)17-14(22)25-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,17,22)(H,20,21)(H3,15,16,18)/t11-/m0/s1
- 1.7 InChIkey
- BZPCSFNCKORLQG-NSHDSACASA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)COC(=O)NC(CCCN=C(N)N[N+](=O)[O-])C(=O)O
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)COC(=O)N[C@@H](CCCN=C(N)N[N+](=O)[O-])C(=O)O
2. Properties
- 2.1 Density
- 1.44
- 2.1 Melting point
- 130-132 °C (dec.)
- 2.1 Boiling point
- °Cat760mmHg
- 2.1 Refractive index
- 1.615
- 2.1 Flash Point
- °C
- 2.1 Precise Quality
- 353.13400
- 2.1 PSA
- 169.36000
- 2.1 logP
- 2.24750
- 2.1 Appearance
- Solid
- 2.2 Storage
- 2-8°C
- 2.3 Chemical Properties
- White powder Z-ARG(NO2)-OHSupplier
- 2.4 pKa
- 3.84±0.50(Predicted)
- 2.5 StorageTemp
- 2-8°C
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
2304-98-5Total: 4 Synthesis Route
7. Computational chemical data
- Molecular Weight: 353.335g/mol
- Molecular Formula: C14H19N5O6
- Compound Is Canonicalized: True
- XLogP3-AA: 0.8
- Exact Mass: 353.13353334
- Monoisotopic Mass: 353.13353334
- Complexity: 487
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 172
- Heavy Atom Count: 25
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBzuAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAcCAAADCjhmAYxCILiRgCpAiDSPQACAAEgAAAMiIGICIkKJjKAsTiMcAA01gEYqAeY0SAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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