Basic information
- CAS
57808-63-6- Standard SMILES
O=C(O)[C@H]1CCCC[C@]1(O)c1ccccc1- InChIKey
VCZPUGSOJXZKIP-YPMHNXCESA-N- Molecular formula
- C13H16O3
- Average molar mass
- 220.26 g/mol
- Monoisotopic mass
- 220.10994437
Overview
(1S,2R)-cicloxilic acid is a 2-hydroxy-2-phenylcyclohexanecarboxylic acid that has (1S,2R)-stereoconfiguration. It is an enantiomer of a (1R,2S)-cicloxilic acid.
Names & identifiers
- Preferred name
- rel-(1R,2S)-2-Hydroxy-2-phenylcyclohexanecarboxylic acid
- IUPAC
- cis-(1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acid
- English name
- cicloxilic acid
- Molecular formula
- C13H16O3
- Molecular weight
- 220.26
Names & synonyms
Cicloxilic acid57808-63-6Cycloxilic acidAcido cicloxilicoAcide cicloxiliqueAcido ciclossilicoAcidum cicloxilicum18WJ167MZNRefChem:577125rel-(1R,2S)-2-hydroxy-2-phenylcyclohexanecarboxylic acidCHEBI:134906cis-2-hydroxy-2-phenyl-cyclohexanecarboxylic acid
Show more names
CicloxilicCicloxillic acid2-hydroxyl-2-phenylcyclohexanecarboxylic acid2-hydroxy-2-phenyl-1-cyclohexanecarboxylic acid(1R,2S)-2-Hydroxy-2-phenyl-cyclohexanecarboxylic acid
260-966-6Cicloxilic acid [INN](1S,2R)-2-hydroxy-2-phenylcyclohexane-1-carboxylic acidcis-2-Hydroxy-2-phenylcyclohexanecarboxylic acidPlectonMFCD06654088Cicloxilico acidoAcido ciclossilico [DCIT]
Database identifiers
- CAS
57808-63-6- PubChem CID
- 68776
- DTXSID
DTXSID701024145
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Melting point
- 146 · 146-147 °C
- Boiling point
- 414.2 · 414.2±45.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 4.35 · 4.35±0.50(Predicted)
- InChI
- InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)/t11-,13+/s3
- InChIKey
- VCZPUGSOJXZKIP-BCFRMRSDNA-N
- SMILES
- [C@@H]1(C(O)=O)CCCC[C@@]1(O)C1=CC=CC=C1 |&1:0,8,r|
- FDA UNII
- 18 WJ167MZN · 18WJ167MZN
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers26 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海安化生物技术有限公司021-61263375 18168859245
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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