1,4,7,10,13,16-Hexaazacyclooctadecane

HCID 41779

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 296-35-5
Standard SMILES: C1CNCCNCCNCCNCCNCCN1
InChIKey: RVJABZUDCPZPPM-UHFFFAOYSA-N
Molecular formula: C12H30N6
Average molar mass: 258.41 g/mol
Monoisotopic mass: 258.25319498

Names & identifiers

Preferred name: 1,4,7,10,13,16-Hexaazacyclooctadecane
IUPAC: 1,4,7,10,13,16-hexazacyclooctadecane
English name: 1,4,7,10,13,16-Hexaazacyclooctadecane
Molecular formula: C12H30N6
Molecular weight: 258.41

Names & synonyms

1,4,7,10,13,16-Hexaazacyclooctadecane296-35-5EINECS 206-042-8DTXSID70183778RefChem:72992DTXCID10106269206-042-8Hexacyclen1,4,7,10,13,16-hexazacyclooctadecanehexaaza-18-crown-6MFCD00042750Hexaaza-18-crown-6; 1,4,7,10,13,16-Hexaazacyclooctadecane;

Show more names

[18]aneN63,6,9,12,15,18-hexazacyclooctadecane1,4,7,10,13,16-Hexaazacyclooctadecane>1,4,7,10,13,16-HEXAAZACYCLOOCTADECANE 97+%

IPS109IPS-109C12H30N61,4,10,13-Tetraaza-7,16-diazacyclooctadecaneSCHEMBL576335orb2283368Hexacyclen >=97.0% (NT)Hexacyclen, >=97.0% (NT)

Database identifiers

CAS: 296-35-5
PubChem CID: 41779
DTXSID: DTXSID70183778
EC Number: 206-042-8
Nikkaji: J4.443A

Properties

Computed structural properties

XLogP: -3.2
Topological polar surface area: 72.2 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 108

Physicochemical properties

Melting point: 147 · 147-152 °C
Boiling point: 449.8 · 449.8±40.0 °C(Predicted)
Density: 0.874 · 0.874±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly)
form: Solid
pka: 10.69 · 10.69±0.20(Predicted)
color: White to Off-White
BRN: 1105038 · 1105038
InChI: 1S/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
InChIKey: RVJABZUDCPZPPM-UHFFFAOYSA-N
SMILES: C1CNCCNCCNCCNCCNCCN1
UNSPSC Code: 12352005 · 12352005
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
F: 10 · 10-34
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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

F: 10-34
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications

UsesHexacyclen is a nitrogen analog of 18-crown-6. A pharmaceutical intermediate and a urinary calculus solubilizer.

Upstream & downstream products

Upstream raw materials

Custanolide 1,4,7,10,13,16-hexakis-(4-methylphenyl)sulfonyl-1,4,7,10,13,16-hexazacyclooctadecane Benzenesulfonamide, N,N'-1,2-ethanediylbis[4-methyl-N-[2-[[(4-methylphenyl)sulfonyl]oxy]ethyl]-HEXACYCLEN TRISULFATE N,N'-Bis(2-hydroxyethyl)ethylenediamine

Suppliers48 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

上海弘顺生物科技有限公司15901914505 · [email protected]

Related reactions

3 records

New reaction record

HRID 363272As reactantuspto-grants-1999_02

HRID 1067181As reactantuspto-grants-2001_06

HRID 1106969As reactantuspto-grants-2000_05

Compound notes

Loading…