Basic information
- CAS
59378-87-9- Standard SMILES
O=C(O)C1CCNC1- InChIKey
JAEIBKXSIXOLOL-UHFFFAOYSA-N- Molecular formula
- C5H9NO2
- Average molar mass
- 115.13 g/mol
- Monoisotopic mass
- 115.06332853
Overview
RN given refers to cpd without isomeric designation; structure given in first source
Names & identifiers
- Preferred name
- 3-Pyrrolidinecarboxylic acid
- IUPAC
- pyrrolidine-3-carboxylic acid
- English name
- 3-Pyrrolidinecarboxylic acid
- Molecular formula
- C5H9NO2
- Molecular weight
- 115.13
Names & synonyms
pyrrolidine-3-carboxylic acid59378-87-93-Pyrrolidinecarboxylic acidbeta-ProlineXQ9918NB1DJ1.621.322ERefChem:5052533-Pyrrolidine carboxylic acidPYRROLIDINE-3-CARBOXYLICACIDUNII-XQ9918NB1DMFCD01318699DL-3-PYRROLIDINE CARBOXYLIC ACID
Show more names
idinecarboxyL3-pyrrolidinecarboxylic acid hcl3-PYRROLIDINE CARBOXYLIC ACID 97%Pyrrolidine-3-carboxylic acid, 98%4-(R)-3-Pyrrolidine carboxylic acid3-Pyrrolidinecarboxylic acid hydrochloride
CHEMBL4586784R-PYRROLIDINE-3-CARBOXYLIC ACID3-PyrrolidinecarboxylicacidDL-PYRROLIDINE-3-CARBOXYLIC ACID(R)-(−)-Pyrrolidine-3-carboxylic acidBETA-DL-PROLINEpyrrolidine-3-carboxylic.BETA.-PROLINE
Database identifiers
- CAS
59378-87-9- PubChem CID
- 3034645
- DTXSID
DTXSID20900992- ChEMBL
Properties
Computed structural properties
- XLogP
- -3.2
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 183 · 183-185 °C(Solv: methanol (67-56-1); acetone (67-64-1))
- Boiling point
- 252.2 · 252.2±33.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- Methanol (Sparingly, Sonicated), Water (Slightly)
- form
- Solid
- pka
- 3.86 · 3.86±0.20(Predicted)
- color
- Brown
- InChI
- 1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)
- InChIKey
- JAEIBKXSIXOLOL-UHFFFAOYSA-N
- SMILES
- OC(=O)C1CCNC1
- CAS DataBase Reference
- 59378 · 59378-87-9(CAS DataBase Reference)
- FDA UNII
- 9918 NB1D · XQ9918NB1D
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 5 · GHS05,GHS07
Safety & regulation
GHS classification
GHS Classification
Danger
H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Dam. 1 (97.5%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H318-H335-H302+H312+H332-H315
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Suppliers100 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
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]
上海弘顺生物科技有限公司15901914505 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Ark Pharm, Inc.847-367-3680 · [email protected]
苏州艾缇克药物化学有限公司0512-68323967 18015559028 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海恩诺生物科技有限公司+86 (21) 6435-5022
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
Related reactions
32 records
Compound notes
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