Basic information
- CAS
129414-26-2- Standard SMILES
COC(=O)c1ccc(N2CCCC2)cc1- InChIKey
XNIVNLQKURGIAY-UHFFFAOYSA-N- Molecular formula
- C12H15NO2
- Average molar mass
- 205.25 g/mol
- Monoisotopic mass
- 205.11027872
Names & identifiers
- Preferred name
- Methyl 4-pyrrolidin-1-ylbenzoate
- IUPAC
- methyl 4-pyrrolidin-1-ylbenzoate
- English name
- METHYL 4-PYRROLIDIN-1-YLBENZOATE
- Molecular formula
- C12H15NO2
- Molecular weight
- 205.25
Names & synonyms
129414-26-2methyl 4-pyrrolidin-1-ylbenzoateDTXSID00426266RefChem:355842DTXCID20377100METHYL 4-(PYRROLIDIN-1-YL)BENZOATEMethyl 4-(1-pyrrolidinyl)benzenecarboxylateMethyl 4-Pyrrolidin-1-1ylbenzoateMFCD00731259Methyl 4-(1-Pyrrolidinyl)benzoatemethyl 4-pyrrolidinylbenzoate1-[4-(Methoxycarbonyl)phenyl]pyrrolidine
Show more names
Methyl4-(pyrrolidin-1-yl)benzoate97%4-(1-pyrrolidinyl)benzoic acid methyl esterBenzoic acid, 4-(1-pyrrolidinyl)-, methyl ester
Oprea1_736029SCHEMBL2951325RARECHEM AL BF 1489XNIVNLQKURGIAY-UHFFFAOYSA-NSBB093500AKOS000348825EA-0708Methyl 4-pyrrolidin-1-ylbenzoate 97%
Database identifiers
- CAS
129414-26-2- PubChem CID
- 6971085
- DTXSID
DTXSID00426266- Nikkaji
- J3.607.427B
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 141 °C · 141 °C
- Boiling point
- 338.9 · 338.9±25.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.08 · 3.08±0.40(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- InChI=1S/C12H15NO2/c1-15-12(14)10-4-6-11(7-5-10)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
- InChIKey
- XNIVNLQKURGIAY-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(N2CCCC2)C=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Note
- Harmful
- HazardClass
- IRRITANT
- HS Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Harmful
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Suppliers31 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
上海伯倚化工科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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