CAS 27527-05-5 Cyclohexylalanine (HCID 95475)

Names & identifiers

Preferred name: Cyclohexylalanine
IUPAC: 2-amino-3-cyclohexylpropanoic acid
English name: L-Cyclohexylalanine
Molecular formula: C9H17NO2
Molecular weight: 171.24

Names & synonyms

4441-50-3NSC-127943B09YU0I303-CYCLOHEXYLALANINE, DL-Cyclohexanepropanoic acid, alpha-amino-RefChem:129699DTXCID4042642782017-30-9CyclohexylalanineDTXSID404756172-amino-3-cyclohexylpropanoic acidCyclohexanealanine

Show more names

(S)-2-AMino-3-cyclohexylpropanoic acidH-L-CHA-OHL-CHACha-OHL-CHA-OH(S)-CYCLOHEXYLALANINE3-CYCLOHEXYL-L-ALANINEH-CHA-OH HCL

3-Cyclohexyl-DL-alanineH-Cha-OHMFCD00996128H-D-Cha-OH . HClH-beta-Cyclohexyl-D-Ala-OH HCl2-amino-3-cyclohexyl-propanoic acidSCHEMBL43515B-CYCLOHEXYL-D-ALANINE

Database identifiers

CAS: 27527-05-5、4441-50-3
PubChem CID: 95475
ChEBI: CHEBI:230206
UNII: 3B09YU0I30
EC Number: 839-318-7、875-650-9
Nikkaji: J2.297.263D

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 322 °C · 322 °C
Boiling point: 307.1 · 307.1±25.0 °C(Predicted)
Density: 1.075 · 1.075±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 2.33 · 2.33±0.10(Predicted)
form: Solid
color: White to off-white
InChI: InChI=1/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/s3
InChIKey: ORQXBVXKBGUSBA-SBYBRXNCNA-N
SMILES: C1(CCCCC1)C[C@H](N)C(=O)O |&1:7,r|
CAS DataBase Reference: 27527 · 27527-05-5(CAS DataBase Reference)
FDA UNII: 4 SF0FVQ · GYR4SF0FVQ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-37/39-26
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HS Code: 2922498590 · 2922498590

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

F: 10
wgk: 3
hs_code: 2922498590
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-24/25-37/39-26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 2 items

DescriptionL-Cyclohexylalanine is a kind of amino acid analog. It has some pharmacological effects. Study has shown that some of its derivatives exhibit potent bactericidal activity against drug-resistant gram-positive pathogens. Its derivatives can also act as dipeptidyl peptidase-IV inhibitor, which can be used for the treatment or prevention of diabetes.

Uses(S)-(+)-Cyclohexylalanine