기본 정보
- 표준 SMILES
NCC(O)CO- InChIKey
KQIGMPWTAHJUMN-UHFFFAOYSA-N- 분자식
- C3H9NO2
- 평균 분자량
- 91.11 g/mol
- 단동위원소 질량
- 91.06332853
개요
structure given in first source; RN given refers to parent cpd
이름 및 식별자
- 우선 이름
- 3-Amino-1,2-propanediol
- IUPAC
- 3-aminopropane-1,2-diol
- 현지명
- 3-아미노-1,2-프로판디올
- 영어명
- 3-Amino-1,2-propanediol
- 분자식
- C3H9NO2
- 분자량
- 91.11
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
616-30-8- PubChem CID
- 73561
- DTXSID
DTXSID30862294- UNII
- RH369P864X
- EC Number
- 210-475-8
- Nikkaji
- J1.661F
물성
구조 계산 물성
- XLogP
- -2
- 극성 표면적
- 66.5 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 32
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 55 · 55-57 °C
- 끓는 점
- 264 · 264-265 °C739 mm Hg(lit.)
- 밀도
- 1.175 g/mL · 1.175 g/mL at 25 °C(lit.)
- 증기압
- 1 hPa · <1 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.492(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 1000 g/l · >1000g/l 가용성
- 물리적 상태
- 액체 (고점도)
- 산도 계수 (pKa)
- 12.11 · 12.11±0.35(Predicted)
- 색상
- 무색~담황색 투명
- Specific Gravity
- 1.175 · 1.175
- 수소이온지수(pH)
- 11 · 11 (100g/l, H2O, 20℃)
- 수용성
- 녹는
- BRN
- 1719121 · 1719121
- 화장품 원료 기능
- 버퍼링
- InChI
- 1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
- InChIKey
- KQIGMPWTAHJUMN-UHFFFAOYSA-N
- SMILES
- NCC(O)CO
- LogP
- -2.079 · -2.079 (est)
- NIST
- 3 · 3-Amino-1,2-propanediol(616-30-8)
- EPA
- 1 · 1,2-Propanediol, 3-amino- (616-30-8)
화학적 성질
3-Amino-1,2-propanediol is a very viscous transparent colorless to pale yellow liquid with a melting point of 55-57 °C and a boiling point of 264-265 °C. The density at 25 °C is 1.175 g/mL. soluble in water.
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 184 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,2-Propanediol, 3-amino-
Status: Active Update: 21-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5186
1,2-Propanediol, 3-amino-: 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.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- TY2800000
- ridadr
- UN 2735 8/PG 2
- 독성
- LD50 orally in Rabbit: 7500 mg/kg
- HS 번호
- 29221980
- risk_code
- 34-36/37/38
- hazard_code
- C,Xi
- safety_code
- 26-36/37/39-45-36
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-01565
- F 고인화성물질
- 10-21
- 위험 참고 사항
- Corrosive
- Hazard Classifications
- Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
용도 및 제조
응용 분야
개요3-Amino-1,2-propanediol (APD) is a calcium metabolism regulator useful in the treatment of Paget's disease, tumor-induced hypercalcemia and other bone disorders involving increased osteoclastic activity.
용도3-Amino-1,2-propanediol is used in the preparation of iohexol, which is a X-CT non-ionic contrast medium. It acts as a starting material in the production of specialty materials.
용도A chiral glycerol derivative, namely 3-amino-1,2-propanediol, was employed for as the hydrogen bond donor (HBD) in the design of a new deep eutectic solvent (DES) with choline chloride acting as the hydrogen bond acceptor (HBA). The novel mixture was characterized and unambiguously classified as a DES[4].
일반 설명3-Amino-1,2-propanediol is a chiral glycerol derivative. It could used as a hydrogen bond donor in the design of a new deep eutectic solvent which have emerged as a suitable alternative to VOCs (volatile organic compounds) for diverse practical applications including, among others, drug delivery, electrochemistry, material design, extractions and, of course, organic reactions, alone or together twith other sustainable reaction-media[1]. It can also used as a core present in antiviral compounds to skeleton to design a novel class of anti-adenovirus agents[2].
제조 방법
3-Amino-1,2-propanediol is synthesized by reacting 3-chloro-1,2-propanediol (CPD) with ammonia in alkaline environment by adding sodium hydroxide. Afterwards, the product undergoes a series of purification steps.
상·하류 제품 정보
상류 원료
공급사50 곳
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