Research chemical
Calcobutrol
CAS Number: 151878-23-8
Product details
Identity & specification
- Molecular formula
- C18H32CaN4O9
- Molecular weight
- 488.5 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
76967066
Exact Mass
488.17952
InChIKey
GCLKDXFGQNCFQW-CTHHTMFSSA-L
IUPAC Name
calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron
SMILES String
O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](CO)[C@H](O)CO)CCN(CC(=O)O)CC1.[Ca+2]
Physical Properties
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
32
H-bond acceptors
13
H-bond donors
4
Rotatable bonds
10
Ring count
1
Aromatic rings
0
Topological polar surface area
191.21 Ų
Computed LogP
-6.87
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
Calcobutrol (CAS 151878-23-8) is listed in the Advanced Chemicals portfolio, with molecular formula C18H32CaN4O9 and molecular weight 488. 50 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research building-block and synthetic chemistry workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H315, H319; For research use only.
Applications & Classification
Safety & Handling
Handling & Storage
- Including any incompatibility.
- Close tightly.
- Store in a well-ventilated area.
PPE
First Aid
- Do not give anything to an unconscious person.
- Rinse mouth with water.
Stability / Reactivity
- Reactivity and reaction.
- Carbon monoxide, carbon dioxide, metal oxides, nitrogen oxides.
Disposal
- The remaining product and non-recyclable solutions should be handed over to a licensed company for disposal.
- Contact a professional institution with a waste disposal license to handle this substance.
Show additional safety reference fields
Fire Fighting
- If necessary, wear a self-contained breathing apparatus for firefighting.
Accidental Release
- Do not generate dust when collecting and disposing.
- Sweep and shovel up.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestProcurement questions
What are the key identifiers for Calcobutrol (CAS 151878-23-8)?
Calcobutrol is identified by CAS 151878-23-8, with molecular formula C18H32CaN4O9, molecular weight 488.5, InChIKey GCLKDXFGQNCFQW-CTHHTMFSSA-L.
Can I request a COA for CAS 151878-23-8?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for Calcobutrol?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 151878-23-8 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.