6-(N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoic acid
Basic information
- CAS
88235-25-0- Standard SMILES
O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12- InChIKey
DJFNQJJTTPMBIL-UHFFFAOYSA-N- Molecular formula
- C12H14N4O5
- Average molar mass
- 294.26 g/mol
- Monoisotopic mass
- 294.09641956
Overview
7-nitrobenzoxadiazole-6-aminohexanoic acid is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively. It has a role as a fluorochrome. It is a C-nitro compound, an epsilon-amino acid, a benzoxadiazole and a secondary amino compound.
Names & identifiers
- Preferred name
- 6-(N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoic acid
- IUPAC
- 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid
- English name
- 6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid
- Molecular formula
- C12H14N4O5
- Molecular weight
- 294.26
Names & synonyms
88235-25-07-Nitrobenzoxadiazole-6-aminohexanoic acidNbd-amha6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acidN-(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminohexanoic acidCHEBI:52162DTXSID20236920N(7-Nitro-2,1,3-benzoxadiazol-4-yl)-6-aminocaproic acid6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid6-(n-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino)hexanoic acid6-((7-nitro-2,1,3-benzoxadiazol-4-yl)amino)hexanoic acidRefChem:106417
Show more names
N316C6-NBD6-(7-Nitrobenzofurazan-4-ylamino)hexano1c acid6-(7-NITROBENZOFURAZAN-4-YLAMINO)- HEXANOIC ACID 97+%
DTXCID501594116-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanoic acidNBD-X acidNBD Hexanoic AcidNBD-X6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid6-(7-Nitrobenzofurazan-4-ylamino)hexanoic acid6-(7-Nitro-2,1,3-benzoxadiazol-4-ylamino)hexanoic acid
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Melting point
- 152 · 152 - 154°C
- Boiling point
- 559.4 · 559.4±60.0 °C(Predicted)
- Density
- 1.462 · 1.462
- storage temp.
- 2 · 2-8°C(protect from light)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.74 · 4.74±0.10(Predicted)
- color
- Very Dark Orange
- BRN
- 6936249 · 6936249
- InChI
- 1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)
- InChIKey
- DJFNQJJTTPMBIL-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 23/24/25-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 22-26-36-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H315-H319-H335
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
UsesNBD Hexanoic Acid is used as a fluorescent probes for studying the fat globule (membrane) of bovine and human.
Uses6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLAMINO)HEXANOIC ACID is used as a fluorescent probes for studying the fat globule (membrane) of bovine and human.
Uses6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLAMINO)HEXANOIC ACID is used for investigation of binding sites of fatty acid and sterol carrier proteins, also used for cell membrane staining.
Additional notes
DefinitionChEBI: A benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at positions 4 and 7 by (5-carboxypentyl)amino and nitro groups, respectively.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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