기본 정보
- CAS
329-89-5- 표준 SMILES
NC(=O)c1ccc(N)nc1- InChIKey
ZLWYEPMDOUQDBW-UHFFFAOYSA-N- 분자식
- C6H7N3O
- 평균 분자량
- 137.14 g/mol
- 단동위원소 질량
- 137.05891184
개요
6-aminonicotinamide is a white crystalline solid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 6-Aminonicotinamide
- IUPAC
- 6-aminopyridine-3-carboxamide
- 영어명
- 6-Aminopyridine-3-carboxamide
- 분자식
- C6H7N3O
- 분자량
- 137.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
329-89-5- PubChem CID
- 9500
- DTXSID
DTXSID5051446- ChEMBL
CHEMBL1324108- ChEBI
CHEBI:74514- UNII
- D6FNW67F2B
- EC Number
- 206-349-7
- Nikkaji
- J35.401E
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 82 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 137
실험 및 물리화학적 성질
Collision Cross Section
130.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5051446]
125.11 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
125.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 245 · 245-248 °C (lit.)
- 끓는 점
- 251.97 °C · 251.97°C (rough estimate)
- 밀도
- 1.262 · 1.2620 (rough estimate)
- 굴절률
- 1.691 · 1.6910 (estimate)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 2 O; · insoluble in H2O; insoluble in EtOH; ≥13.7 mg/mL in DMSO
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 15.66 · 15.66±0.50(Predicted)
- 색상
- 흰색에서 밝은 노란색
- 수용성
- 디메틸설폭사이드(DMSO)에 용해됩니다. 물에 불용성.
- BRN
- 116042 · 116042
- InChI
- InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)
- InChIKey
- ZLWYEPMDOUQDBW-UHFFFAOYSA-N
- SMILES
- C1=NC(N)=CC=C1C(N)=O
- NIST
- 6 · Nicotinamide, 6-amino-(329-89-5)
- EPA
- 6 · 6-Aminonicotinamide (329-89-5)
안전 및 규제
GHS 분류
GHS Classification
Danger
H360 (98.6%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 5 notifications to the ECHA C&L Inventory.
유해성 정보
Reactivity Profile
An amine and amide. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. You should then dampen the solid spill material with 60-70% methanol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with methanol to pick up any remaining material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent-wash contaminated surfaces with 60-70% methanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
안전 데이터
- wgk
- 3
- rtecs
- US4550000
- ridadr
- 1655
- HS 번호
- 29333990
- risk_code
- 61
- hazard_code
- T
- safety_code
- 53-45
- 포장분류
- II
- 위험 등급
- 6.1
- 위험 참고 사항
- Toxic
- Hazard Classifications
- Repr. 1B
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
응용 분야
용도antineoplastic, apoptosis inducer
일반 설명White crystalline solid.
상·하류 제품 정보
상류 원료
공급사100 곳
추가 설명
정의ChEBI: A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP+-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells.
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