1-Aminocycloheptanecarboxylic acid
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Basic information
- CAS
6949-77-5- Standard SMILES
NC1(C(=O)O)CCCCCC1- InChIKey
IINRZEIPFQHEAP-UHFFFAOYSA-N- Molecular formula
- C8H15NO2
- Average molar mass
- 157.21 g/mol
- Monoisotopic mass
- 157.11027872
Names & identifiers
- Preferred name
- 1-Aminocycloheptanecarboxylic acid
- IUPAC
- 1-aminocycloheptane-1-carboxylic acid
- English name
- 1-Amino-1-cycloheptanecarboxylic acid
- Molecular formula
- C8H15NO2
- Molecular weight
- 157.21
Names & synonyms
1-AMINOCYCLOHEPTANECARBOXYLIC ACID6949-77-51-Aminocycloheptane-1-carboxylic acidCycloheptanecarboxylic acid, 1-amino-8WG8XGP442NSC-22849DTXSID60219717RefChem:74896DTXCID101422081-Amino-1-cycloheptanecarboxylic acidMFCD013182291-amino-cycloheptanecarboxylic acid
Show more names
1-amino-cycloheptanecarboxylicaci1-ammoniocycloheptane-1-carboxylate1-ammonio-1-cycloheptanecarboxylate1-azaniumylcycloheptane-1-carboxylate1-AMino-1-cycloheptanecarboxylic aicd
NSC 22849CB 1692BRN 28028191-amino-1-cycloheptane carboxylic acidUNII-8WG8XGP442SCHEMBL604730-14-00-00302 (Beilstein Handbook Reference)1-aminocycloheptane carboxylic acid
Database identifiers
- CAS
6949-77-5- PubChem CID
- 23378
- DTXSID
DTXSID60219717- UNII
- 8WG8XGP442
- EC Number
- 802-045-9
- Nikkaji
- J81.304D
Properties
Computed structural propertiesFilling in
- XLogP
- -1.3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 320 °C · 320 °C (decomp)(Solv: water (7732-18-5))
- Boiling point
- 288.9 · 288.9±23.0 °C(Predicted)
- Density
- 1.103 · 1.103±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 1 · pK1: 2.59(+1);pK2: 10.46(0) (25°C)
- Appearance
- White to off-white Solid
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 WG8XGP442 · 8WG8XGP442
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- HazardClass
- IRRITANT
- HS Code
- 2922498590 · 2922498590
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- hs_code
- 2922498590
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H319-H315-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses1-Aminocycloheptanecarboxylic Acid is used in the synthesis of chlamydocin-hydroxamic acid analogs with histone deacetylase inhibitory activities. It is also used to prepare imidazobioxazolium triflates as precursors for sterically hindered and electron-donating N-heterocyclic carbene ligands.
Upstream & downstream products
Downstream products
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Related reactions
2 records
Compound notes
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