Basic information
- CAS
31699-74-8- Standard SMILES
O=C([O-])CCCCC(=O)O.[NH3+]CCCCCCCc1c[nH]c2ccccc12- InChIKey
BUCCWJVHRMOFRV-UHFFFAOYSA-N- Molecular formula
- C21H32N2O4
- Average molar mass
- 376.5 g/mol
- Monoisotopic mass
- 376.23620751
Names & identifiers
- Preferred name
- Indole, 3-(7-aminoheptyl)-, adipate (1:1)
- IUPAC
- 6-hydroxy-6-oxohexanoate;7-(1H-indol-3-yl)heptylazanium
- English name
- Hexanedioic acid compound with 7-(1H-indol-3-yl)-1-heptanamine (1:1)
- Molecular formula
- C15H22N2.C6H10O4
- Molecular weight
- 376.49
Names & synonyms
3-(7-Aminoheptyl)indole adipateINDOLE, 3-(7-AMINOHEPTYL)-, ADIPATE (1:1)31699-74-8DTXSID90185592RefChem:349250DTXCID301080837-(1H-indol-3-yl)heptan-1-aminium 5-carboxypentanoateHexanedioic acid, compd. with 1H-indole-3-heptanamine (1:1)Hexanedioic acid compound with 7-(1H-indol-3-yl)-1-heptanamine (1:1)
Database identifiers
- CAS
31699-74-8- PubChem CID
- 35873
- DTXSID
DTXSID90185592
Properties
Computed structural properties
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 329
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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