1-Amino-1,3-cyclobutanedicarboxylic acid
Basic information
- CAS
117488-23-0- Standard SMILES
NC1(C(=O)O)CC(C(=O)O)C1- InChIKey
GGMYWPBNZXRMME-UHFFFAOYSA-N- Molecular formula
- C6H9NO4
- Average molar mass
- 159.14 g/mol
- Monoisotopic mass
- 159.05315777
Overview
See also: 2,4-Methanoglutamate (annotation moved to).
Names & identifiers
- Preferred name
- 1-Amino-1,3-cyclobutanedicarboxylic acid
- IUPAC
- 1-aminocyclobutane-1,3-dicarboxylic acid
- English name
- 1-Aminocyclobutane-cis-1,3-dicarboxylic acid
- Molecular formula
- C6H9NO4
- Molecular weight
- 159.14
Names & synonyms
1-Amino-1,3-cyclobutanedicarboxylic acidRefChem:42941273550-55-71-aminocyclobutane-1,3-dicarboxylic acid117488-23-0CIS-ACBDcis-ABCDTrans-acbdtrans-ABCDCIS-1-AMINOCYCLOBUTANE-1,3-DICARBOXYLIC ACID164225-42-7(1s,3s)-1-Aminocyclobutane-1,3-dicarboxylic acid
Show more names
CIS-2,4-METHANOGLUTAMIC ACIDTRANS-2,4-METHANOGLUTAMIC ACIDcis-1-amino-1,3-cyclobutanedicarboxylicacidcis-1-Aminocyclobutan-1,3-dicarboxylic acid1-Aminocyclobutane-cis-1,3-dicarboxylic acid1-AMINOCYCLOBUTANE-TRANS-1,3-DICARBOXYLIC ACID
2,4-MethanoglutamateTrans-1-aminocyclobutane-1,3-dicarboxylic acid2,4-methanoglutamic acid(1R,3R)-1-AMINOCYCLOBUTANE-1,3-DICARBOXYLIC ACIDcis-2,4-methanoglutamate1,3-Cyclobutanedicarboxylic acid, 1-amino-, cis-cis-1-Amino-1,3-cyclobutanedicarboxylic acidJEG
Database identifiers
- CAS
117488-23-0、73550-55-7- PubChem CID
- 1214
- DTXSID
DTXSID60922431- ChEMBL
CHEMBL1316912、CHEMBL1437288、CHEMBL1555263- EC Number
- 118-554-8
- Nikkaji
- J339.303H、J339.304F、J545.096I
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 288.1 · 288.1±40.0 °C(Predicted)
- Density
- 1.568 · 1.568±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- solubility
- 100 mM · Soluble to 100 mM in 1eq. NaOH
- form
- Powder
- pka
- 2.05 · 2.05±0.40(Predicted)
- color
- White to off-white
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses1-Aminocyclobutane-trans-1,3-dicarboxylic acid is a potent inhibitor of EAAT.
Suppliers
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Related reactions
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Compound notes
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