Basic information
- Standard SMILES
O=C(O)CNC(=O)c1ccco1- InChIKey
KSPQDMRTZZYQLM-UHFFFAOYSA-N- Molecular formula
- C7H7NO4
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 169.0375077
Overview
N-(2-furoyl)glycine is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It is functionally related to a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
Names & identifiers
- Preferred name
- N-(2-Furoyl)Glycine
- IUPAC
- 2-(furan-2-carbonylamino)acetic acid
- English name
- N-(2-Furoyl)glycine
- Molecular formula
- C7H7NO4
- Molecular weight
- 169.13
Names & synonyms
N-(2-Furoyl)glycine5657-19-2FuroylglycineGlycine, N-(2-furanylcarbonyl)-2-(furan-2-carbonylamino)acetic acidCHEBI:82912DTXSID50205124RefChem:87232DTXCID501276152-FuroylglycinePyromucuric acidFurfuroylglycine
Show more names
AKOS BBS-00000709n-2-furoyl-glycinN-(2-furoyl)glycinate
N-(2-Furanylcarbonyl)glycineFuroilglicinaFuroilglicina [Italian]2-(Furan-2-carboxamido)acetic acidGLYCINE, N-2-FUROYL-BRN 0142378MFCD00030606(2-Furoylamino)acetic acid
Database identifiers
- CAS
5657-19-2- PubChem CID
- 21863
- DTXSID
DTXSID50205124- ChEMBL
CHEMBL456404- ChEBI
CHEBI:82912- UNII
- F653J978YY
- EC Number
- 624-229-6
- Nikkaji
- J75.723C
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 192
Experimental & physicochemical properties
Solubility31.7 mg/mL
Melting Point163 - 165 °C
Physical DescriptionSolid
Collision Cross Section134.65 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 163 · 163-165 °C(lit.)
- Boiling point
- 466 · 466.0±25.0 °C(Predicted)
- Density
- 1.367 · 1.367±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.66 · 3.66±0.10(Predicted)
- color
- White to Off-White
- biological source
- synthetic
- Water Solubility
- 21.55 mg/mL · >21.55 mg/mL in Water with ultrasonic;
- Stability
- Hygroscopic
- Major Application
- peptide synthesis
- InChI
- 1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
- InChIKey
- KSPQDMRTZZYQLM-UHFFFAOYSA-N
- SMILES
- OC(=O)CNC(=O)c1ccco1
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 555300 · MC0555300
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- MC0555300
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses2-Furoylglycine is an intermediate used to prepare non-nucleoside inhibitors of HCV NS5b RNA polymerase. It is also used in the synthesis of benzimidazolylazabicyclooctylethylpiperidines as Ccr5 antagonists for the treatment of HIV infection.
Suppliers24 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
成都创科诚生物科技有限公司028-028-0000000 13008177686 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
上海陌孚医药科技有限公司4000862158 18117107507 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
重庆卡兰医药有限公司[email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
郑州汀阳医药科技有限公司0371-18638163978 18638163978 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Additional notes
DefinitionChEBI: N-(2-furoyl)glycine is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It is functionally related to a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.
Related reactions
3 records
Linked notes
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