기본 정보
- CAS
119-24-4- 표준 SMILES
Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1- InChIKey
JOAQINSXLLMRCV-UHFFFAOYSA-N- 분자식
- C14H12N6O3
- 평균 분자량
- 312.28 g/mol
- 단동위원소 질량
- 312.09708827
이름 및 식별자
- 우선 이름
- Pteroic Acid
- IUPAC
- 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
- 영어명
- Pteroic acid
- 분자식
- C14H12N6O3
- 분자량
- 312.28
이름 및 동의어
Pteroic acid119-24-44-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acidp-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid8258W48TBZNSC-149724-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acidDTXSID40152279CHEBI:27623CHEBI:370664-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid4-(((2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl)amino)benzoic acid
이름 더 보기
Pyrofolic acidFolic acid iMpurity D4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoic acidButterfly acidPteroic Acid (>Pteroic acid >=93%Pteroic Acid (>85%)
4-(((2-Amino-4-hydroxypteridin-6-yl)methyl)amino)benzoic acid4-[[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino]benzoic acidRefChem:870301DTXCID4074770CHEBI:38794601-589-24-(((2-Amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoic acidNSC 14972
데이터베이스 식별자
- CAS
119-24-4- PubChem CID
- 135398749
- DTXSID
DTXSID40152279- ChEMBL
CHEMBL341824- ChEBI
CHEBI:27623- UNII
- 8258W48TBZ
- EC Number
- 601-589-2
- Nikkaji
- J10.073K
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 143 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 503
물리화학적 성질
- 녹는점
- 400 ℃ · >400℃
- 끓는 점
- 610 · 610.0±65.0 °C(Predicted)
- 밀도
- 1.69 · 1.69
- 저장 조건
- 2 · 2-8°C
- 용해도
- 수용성 염기 (약간 용해됨), DMSO (약간 용해됨)
- 물리적 상태
- powder
- 산도 계수 (pKa)
- 4.65 · 4.65±0.10(Predicted)
- 색상
- 밝은 노란색에서 갈색까지
- InChI
- InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
- InChIKey
- JOAQINSXLLMRCV-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(NCC2=CN=C3C(=N2)C(=O)NC(N)=N3)C=C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933599590
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Pteroic Acid is a constituent as well as a degradation product of Folid Acid (F680300) formed via anzymatic hydrolysis. has been shown to activate the glutamylation of methotrexate by folylpolyglutama te synthetase.
일반 설명Folic Acid Impurity D is an impurity of the water-soluble B-vitamin, folic acid. Folic Acid is generally used in the treatment of certain types of anemia.Pharmaceutical secondary standards for application in quality control, provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards.
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