Basic information
- CAS
4271-30-1- Standard SMILES
Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1- InChIKey
GADGMZDHLQLZRI-VIFPVBQESA-N- Molecular formula
- C12H14N2O5
- Average molar mass
- 266.25 g/mol
- Monoisotopic mass
- 266.09027155
Names & identifiers
- Preferred name
- N-(4-Aminobenzoyl)-L-glutamic acid
- IUPAC
- (2S)-2-[(4-aminobenzoyl)amino]pentanedioic acid
- English name
- N-(p-Aminobenzoyl)glutamic acid
- Molecular formula
- C12H14N2O5
- Molecular weight
- 266.25
Names & synonyms
N-(4-Aminobenzoyl)-L-glutamic acid4271-30-1N-(p-Aminobenzoyl)glutamic acidp-Aminobenzoyl-L-glutamic acidp-Aminobenzoylglutamic acid4-Aminobenzoylglutamic acidL-N-(p-Aminobenzoyl)glutamic acidL-Glutamic acid, N-(4-aminobenzoyl)-9BKY99A8HJCHEBI:61114DTXSID10873641NSC-71042
Show more names
Methotrexate EP Impurity KN-(P-AMINOBENZOYL)-L-GLUTAMIC ACID(2S)-2-(4-Aminobenzamido)pentanedioic Acid(2S)-2-[(4-Aminobenzoyl)amino]pentanedioic AcidNSC 71042H-4-ABZ-GLU-OHFolic acid iMpurity A
PABGARefChem:162076glutamyl-p-aminobenzoic acidpara-aminobenzoylglutamic acidDTXCID80149845224-261-7(S)-2-(4-Aminobenzamido)pentanedioic acidMFCD00042821
Database identifiers
- CAS
4271-30-1- PubChem CID
- 196473
- DTXSID
DTXSID10873641- ChEMBL
CHEMBL3278332- ChEBI
CHEBI:61114- UNII
- 9BKY99A8HJ
- EC Number
- 224-261-7
- Nikkaji
- J15.173D
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Melting point
- 175 °C · ~175 °C (dec.)
- alpha
- -15 · -15 º (c=2% in 0.1N HCl)
- Boiling point
- 409.45 °C · 409.45°C (rough estimate)
- Density
- 1.2846 · 1.2846 (rough estimate)
- refractive index
- 1.666 · 1.6660 (estimate)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- Aqueous Base (Sparingly), Aqueous Acid (Sparingly), DMSO (Sparingly)
- form
- Solid
- pka
- 3.5 · 3.50±0.10(Predicted)
- color
- White to Light
- Merck
- 14 · 14,426
- BRN
- 2816320 · 2816320
- Stability
- Hygroscopic
- Major Application
- detectionpeptide synthesis
- InChI
- 1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
- InChIKey
- GADGMZDHLQLZRI-VIFPVBQESA-N
- SMILES
- Nc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
- CAS DataBase Reference
- 4271 · 4271-30-1(CAS DataBase Reference)
- FDA UNII
- 9 BKY99A8HJ · 9BKY99A8HJ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 26 · NA.26
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · 3
- HS Code
- 2924296000 · 2924296000
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (33.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 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.
Hazard information
Regulatory InformationN-(4-Aminobenzoyl)-L-glutamic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Sens. 1 (33.3%)；Resp. Sens. 1 (33.3%)
Regulatory information
Regulatory InformationN-(4-Aminobenzoyl)-L-glutamic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2924296000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
UsesMarker in folate metabolism studies.
UsesMajor metabolite of 5-Methyltetrahydrofolic Acid
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
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上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
衡水昊业科技有限公司0318-2012300 +86-18632882519 · [email protected]
河南多贝化工有限公司0370-2785118 17550508557 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
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上海思域化工科技有限公司86-21-34053660 · [email protected]
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上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
上海睿升化工科技有限公司+86-021-50935922
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
山东博洛达生物科技有限公司0531-68659041 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
常州莱诺斯化学有限公司86-519-86202821
湖南华腾制药有限公司400-8592883 · [email protected]
南京恩德萨生物科技有限公司025-58862853 18915922038 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
Additional notes
DefinitionChEBI: A dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid.
Related reactions
1 records
Compound notes
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