Basic information
- CAS
3185-97-5- Standard SMILES
O=C(O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
XSSZEVXYIHNWQO-UHFFFAOYSA-N- Molecular formula
- C9H9N3O6
- Average molar mass
- 255.18 g/mol
- Monoisotopic mass
- 255.04913501
Names & identifiers
- Preferred name
- DNP-beta-alanine
- IUPAC
- 3-(2,4-dinitroanilino)propanoic acid
- English name
- Dnp-beta-alanine
- Molecular formula
- C9H9N3O6
- Molecular weight
- 255.18
Names & synonyms
DNP-beta-alanine3185-97-5DTXSID10399316RefChem:339338DTXCID603501743-(2,4-dinitroanilino)propanoic acidN-(2,4-Dinitrophenyl)-beta-alanine3-((2,4-dinitrophenyl)amino)propanoic acid3-[(2,4-dinitrophenyl)amino]propanoic AcidDNP-ss-AlaninSCHEMBL7349997XSSZEVXYIHNWQO-UHFFFAOYSA-N
Show more names
dnp-β-alanineN-2-4-dnp-B-alanineN-2,4-DNP-BETA-ALANINEDNP-β-alanine, CAS 3185-97-5n-(2,4-dinitrophenyl)-β-alanineN-2,4-dinitrophenyl-beta-alanineβ-Alanine, N-(2,4-dinitrophenyl)-DNP-?-Alanine 2,4-Dinitrophenyl-?-alanine
STK865673AKOS000805841CS-0365408ST450220853-(2',4'-Dinitrophenylamino) propionic acidSR-01000004943SR-01000004943-1F0146-0003
Database identifiers
- CAS
3185-97-5- PubChem CID
- 4100851
- DTXSID
DTXSID10399316- Nikkaji
- J366.108C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 121 · 121-125 °C (decomp)
- Boiling point
- 516.5 · 516.5±50.0 °C(Predicted)
- Density
- 1.592 · 1.592±0.06 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 4.36 · 4.36±0.10(Predicted)
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
Chemistry & industry
Suppliers3 total
江苏洪珉药业有限公司18221292452 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
2 records
Compound notes
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