Basic information
- CAS
17768-36-4- Standard SMILES
O=C(O)CC12CC3CC(CC(O)(C3)C1)C2- InChIKey
JFMDWSCOQLUOCZ-UHFFFAOYSA-N- Molecular formula
- C12H18O3
- Average molar mass
- 210.27 g/mol
- Monoisotopic mass
- 210.12559444
Names & identifiers
- Preferred name
- 2-(3-Hydroxyadamantan-1-yl)acetic acid
- IUPAC
- 2-(3-hydroxy-1-adamantyl)acetic acid
- English name
- 3-Hydroxyadamantane-1-acetic acid
- Molecular formula
- C12H18O3
- Molecular weight
- 210.27
Names & synonyms
2-(3-hydroxyadamantan-1-yl)acetic acidRefChem:455613681-580-817768-36-4(3-Hydroxy-adamantan-1-yl)-acetic acid2-(3-hydroxy-1-adamantyl)acetic acid3-Hydroxyadamantane-1-acetic acid(3-hydroxy-1-adamantyl)acetic acidTricyclo[3.3.1.13,7]decane-1-acetic acid, 3-hydroxy-NSC2528983-Hydroxy-1-adamantaneacetic acidTricyclo[3.3.1.13, 3-hydroxy-
Show more names
AKOS BC-0174CHEMBRDG-BB 4013907IFLAB-BB F3052-0016LABOTEST-BB LT00077093(3-Hydroxyadamantanyl)acetic acid1-Hydroxy-3-adamantaneacetic acid
NSC-252898(3-hydroxytricyclo[3.3.1.1~3,7~]dec-1-yl)acetic acid2-((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)acetic acid2-(3-hydroxyadamantanyl)acetic acidSY0571551-Adamantaneacetic acid, 3-hydroxy-2-(3-Hydroxyadamantan-1-yl)aceticacidEnamine_000851
Database identifiers
- CAS
17768-36-4- PubChem CID
- 429307
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 125 · 125-129 °C
- Boiling point
- 375.3 · 375.3±15.0 °C(Predicted)
- Density
- 1.329 · 1.329
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystaline
- pka
- 4.72 · 4.72±0.10(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)
- InChIKey
- JFMDWSCOQLUOCZ-UHFFFAOYSA-N
- SMILES
- C12(CC(O)=O)CC3CC(CC(O)(C3)C1)C2
- CAS DataBase Reference
- 17768 · 17768-36-4(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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]
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 29162090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Hydroxyadamantane-1-acetic acid is a derivative of adamantane. Its crystal structure has been analyzed through X-ray diffraction, revealing stabilization through intermolecular O-H...O hydrogen bonds that form a chain. The application of adamantane and its derivatives is widespread in medicine. For example, adamantaneamine has demonstrated efficacy in inhibiting influenza A virus exuviation and in easing Parkinsonian symptoms (Lu et al., 1996).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
山东海舟生物工程有限公司130-0567-0367 13006570367 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
2 records
Compound notes
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