Basic information
- CAS
106556-63-2- Standard SMILES
CC(C)(NCCC#N)C(=O)O- InChIKey
JUSMPLVCKLEQRY-UHFFFAOYSA-N- Molecular formula
- C7H12N2O2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.08987763
Names & identifiers
- Preferred name
- N-(2-Cyanoethyl)-2-methylalanine
- IUPAC
- 2-(2-cyanoethylamino)-2-methylpropanoic acid
- English name
- Ethyl N-Boc-3-oxopyrrolidine-2-carboxylate
- Molecular formula
- C12H19NO5
- Molecular weight
- 257.28
Names & synonyms
N-(2-cyanoethyl)-2-methylalanineDTXSID60544793RefChem:360645DTXCID00495578170123-25-82-(2-cyanoethylamino)-2-methylpropanoic acid106556-63-2MFCD127565212-((2-Cyanoethyl)amino)-2-methylpropanoic acidAlanine, N-(2-cyanoethyl)-2-methyl- (9CI)2-(2-Cyanoethylamino)-2-methyl-propanoic acid2-[(2-CYANOETHYL)AMINO]-2-METHYLPROPANOIC ACID
Show more names
O1-tert-butyl O2-ethyl 3-oxopyrrolidine-1,2-dicarboxylateN-Boc-3-oxopyrrolidine-2-carboxylateN-Boc-3-oxypyrolidine-2-ethyl formateEthyl N-Boc-3-oxopyrrolidine-2-carboxylateN-Boc-3-Oxopyrrolidine-2-carboxylic acid ethyl ester1-tert-Butyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylateEthyl 1-(tert-butoxycarbonyl)pyrrolidin-3-one-2-carboxylate1-(tert-Butoxycarbonyl)pyrrolidin-3-one-2-carboxylic acid ethyl ester1,2-Pyrrolidinedicarboxylic acid, 3-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester
2-(2-cyanoethylamino)-2-methylpropanoicacidSCHEMBL1190532JUSMPLVCKLEQRY-UHFFFAOYSA-NGEA55663AKOS014313993NS-01214SY018093CS-0037362
Database identifiers
- CAS
106556-63-2、170123-25-8- PubChem CID
- 13601735
- DTXSID
DTXSID60544793- EC Number
- 809-994-8
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 348 · 348.0±42.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- liquid
- pka
- 12.58 · 12.58±0.20(Predicted)
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C12H19NO5/c1-5-17-10(15)9-8(14)6-7-13(9)11(16)18-12(2,3)4/h9H,5-7H2,1-4H3
- InChIKey
- XSFVPTGDKAJZDH-UHFFFAOYSA-N
- SMILES
- N1(C(OC(C)(C)C)=O)CCC(=O)C1C(OCC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 280 · P280
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers37 total
宁波振岳医药科技有限公司19817745290 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
贵州易妥化学科技有限公司18628235590 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 13395169561 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
贝弗斯曼（武汉）生物科技有限公司0711-5919292 15307133740 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
成都爱斯特化学技术有限公司15928766785 15928766785 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
上海智乾生物科技有限公司[email protected]
苏州越恒医药科技有限公司15962211760 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
郑州汇聚化工有限公司037155153829 18003835034 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
宁波振岳医药科技有限公司0086-19817745290; 19817745290 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
南京沃格尼化工有限公司15996452985 · [email protected]
AFINE CHEMICALS LIMITED+86-571-85134551 +86-18958018566 · [email protected]
Related reactions
7 records
Compound notes
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