CAS 427-49-6 alpha-Cyclopentylmandelic acid (HCID 98283)

Names & identifiers

Preferred name: alpha-Cyclopentylmandelic acid
IUPAC: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid
English name: alpha-Cyclopentylmandelic acid
Molecular formula: C13H16O3
Molecular weight: 220.27

Names & synonyms

427-49-6alpha-Cyclopentylmandelic acidCyclopentylphenylglycolic acidcyclopentylmandelic acidUNII-XY6HY5ZM28XY6HY5ZM28EINECS 207-047-8NSC-96637Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-NSC 96637.ALPHA.-CYCLOPENTYLMANDELIC ACID2-CYCLOPENTYL-2-HYDROXY-2-(PHENYL)ACETIC ACID

Show more names

CYCLOPENTYL MANDELIC ACIDGlycopyrronium Bromide EP Impurity Jα-Cyclopentylmandelic acidMandelic acid, alpha-cyclopentylGlycopyrrolate Related CoMpound CCM ACIDpha-CycLTIMTEC-BB SBB010054Glycopyrronium impurity 4

GLYCOPYRRONIUM BROMIDE IMPURITY J [EP IMPURITY]BENZENEACETIC ACID, .ALPHA.-CYCLOPENTYL-.ALPHA.-HYDROXY-GLYCOPYRRONIUM BROMIDE IMPURITY J (EP IMPURITY)RefChem:111144(+-)-CYCLOPENTYLMANDELIC ACIDALPHA-CYCLOPENTYLMANDELIC ACID, (+-)-.ALPHA.-CYCLOPENTYLMANDELIC ACID, (+-)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid

Database identifiers

CAS: 427-49-6
PubChem CID: 98283
DTXSID: DTXSID601311832
ChEMBL: CHEMBL1602552
UNII: XY6HY5ZM28
EC Number: 207-047-8
Nikkaji: J196.107A

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 252

Physicochemical properties

Melting point: 144 · 144-150 °C
Boiling point: 110 °C · 110 °C (0.5 mmHg)
Density: 1.247 · 1.247±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 3.53 · 3.53±0.25(Predicted)
form: Solid
color: White to pale brown
InChI: InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey: WFLUEQCOAQCQLP-UHFFFAOYSA-N
SMILES: C(C1CCCC1)(C1C=CC=CC=1)(O)C(=O)O
LogP: 2.77 · 2.770 (est)
CAS DataBase Reference: 427 · 427-49-6(CAS DataBase Reference)
FDA UNII: 6 HY5ZM28 · XY6HY5ZM28
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: C,Xi
Risk Statements: 34 · 34-41-37/38
Safety Statements: 45 · 45-36/37/39-26-39
RIDADR: 3261 · 3261
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: III
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 14-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19468

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3261
hs_code: 29163990
risk_code: 34-41-37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi
safety_code: 45-36/37/39-26-39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H318-H335
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P305+P351+P338+P310

Chemistry & industry

Applications · 2 items

Usesintermediate for Glycopyrronium Bromide, Oxyphencyclimine HCl, Oxypyrronium Bromide

Uses2-Cyclopentyl-2-hydroxy-2-phenylacetic Acid is an impurity of Glycopyrrolate (G657000), a novel pharmaceutical compound based on PDE IV inhibitors; used in the treatment of respiratory complaints. It is used in the synthesis of muscarinic M3 receptor antagonists.