Basic information
- CAS
126145-51-5- Standard SMILES
O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O- InChIKey
KUCGAGONGXZTOE-UHFFFAOYSA-N- Molecular formula
- C17H20O3
- Average molar mass
- 272.34 g/mol
- Monoisotopic mass
- 272.1412445
Names & identifiers
- Preferred name
- Benzoic acid, 2-hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-
- IUPAC
- 5-(1-adamantyl)-2-hydroxybenzoic acid
- English name
- 5-(1-Adamantyl)-2-hydroxybenzoic acid
- Molecular formula
- C17H20O3
- Molecular weight
- 272.34
Names & synonyms
126145-51-55-(Adamantyl-1)salicylic acidBRN 4261692Benzoic acid, 2-hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-Hydroxy-5-tricyclo(3.3.1.1(sup 3,7))dec-1-ylbenzoic acidDTXSID10155090RefChem:326905DTXCID30775815-(adamantan-1-yl)-2-hydroxybenzoic acid5-(1-adamantyl)-2-hydroxybenzoic acid5-Adamantan-1-yl-2-hydroxy-benzoic acid2-hydroxy-5-(tricyclo[3.3.1.1~3,7~]dec-1-yl)benzoic acid
Show more names
IFLAB-BB F0020-15765-((3r,5r,7r)-adamantan-1-yl)-2-hydroxybenzoic acid2-Hydroxy-5-tricyclo[3.3.1.13,7]dec-1-ylbenzoic acidBenzoic acid, 2-hydroxy-5-tricyclo[3.3.1.13,7]dec-1-yl-
F0020-15762-hydroxy-5-[(3R,5S,7s)-adamantan-1-yl]benzoic acid5-adamantanyl-2-hydroxybenzoic acidChemDiv3_000637Oprea1_296610SCHEMBL138567905-(adamant-1-yl)salicylic acidHMS1474M21
Database identifiers
- CAS
126145-51-5- PubChem CID
- 64601
- DTXSID
DTXSID10155090
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Melting point
- 263.5 · 263.5-264.5 °C(Solv: 1,4-dioxane (123-91-1))
- Boiling point
- 446.5 · 446.5±45.0 °C(Predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- pka
- 3.27 · 3.27±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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