1-benzylpyrrolidine-3-carboxylic Acid

HCID 4617348

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Basic information

CAS: 5731-18-0
Standard SMILES: O=C(O)C1CCN(Cc2ccccc2)C1
InChIKey: RLRDUQNUBMAYDS-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: 1-benzylpyrrolidine-3-carboxylic Acid
IUPAC: 1-benzylpyrrolidine-3-carboxylic acid
English name: N-Benzyl-3-pyrrolidinecarboxylic acid
Molecular formula: C12H15NO2
Molecular weight: 205.25

Names & synonyms

5731-18-01-benzylpyrrolidine-3-carboxylic AcidDTXSID80404946RefChem:228185DTXCID00355800676-001-01-Benzyl-pyrrolidine-3-carboxylic acidN-Benzyl-3-pyrrolidinecarboxylic acidMFCD037909801-Benzyl-DL-beta-proline3-PYRROLIDINECARBOXYLIC ACID, 1-(PHENYLMETHYL)-(S)-1-Benzylpyrrolidine-3-carboxylic acid

Show more names

1-BENZYL-DL-SS-PROLINE1-Benzyl-DL-Alpha-Proline1-BOC-3-PYRROLIDINE CARBOXYLIC ACID

SCHEMBL250506RLRDUQNUBMAYDS-UHFFFAOYSA-NCS-D07491-benzylpyrrolidine-3-carboxylicAcidSBB053377N-benzylpyrrolidine 3-carboxylic acidN-benzylpyrrolidine-3-carboxylic acidAKOS005067521

Database identifiers

CAS: 5731-18-0
PubChem CID: 4617348
DTXSID: DTXSID80404946
EC Number: 676-001-0

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 224

Physicochemical properties

Melting point: 106 · 106-108 °C(Solv: methanol (67-56-1); acetone (67-64-1))
Boiling point: 343.1 · 343.1±35.0 °C(Predicted)
Density: 1.205 · 1.205±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.83 · 3.83±0.20(Predicted)
CAS DataBase Reference: 5731 · 5731-18-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317
Precautionary statements: 280 · P280-P301+P312+P330-P302+P352
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37
WGK Germany: 3 · 3
HazardClass: IRRITANT, HYGROSCOPIC

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 2 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.